Daily Papers

The Multimodal Large Language Models (MLLMs) are continually pre-trained on a mixture of image-text caption data and interleaved document data, while the high-quality data filtering towards image-text interleaved document data is under-explored. We propose to train an efficient MLLM as a Unified Mulitmodal Data Quality Classifier to Filter both high-quality image-text caption and interleaved data (UniFilter). To address the challenge of collecting diverse labeled multimodal data, we introduce a semi-synthetic approach that leverages readily available raw images and generates corresponding text across four quality levels. This method enables efficient creation of sample-score pairs for both caption and interleaved document data to train UniFilter. We apply UniFilter to curate high-quality caption data from DataComp caption dataset and interleaved data from the OBELICS image-text interleaved dataset. MLLMs pre-trained on the filtered data demonstrate significantly enhanced capabilities compared to those trained on baseline-filtered data, achieving stronger zero-shot reasoning and in-context learning capabilities. After visual supervised fine-tuning, these UniFilter-induced MLLMs achieve stronger performance on various benchmarks, highlighting the downstream benefits of high-quality multimodal pre-training. We release the synthetic training data used for training UniFilter, the UniFilter model checkpoints, and the high-quality interleaved document subset OBELICS-HQ, curated by UniFilter, to the community for reproduction and further development.

The primary goal in recommendation is to suggest relevant content to users, but optimizing for accuracy often results in recommendations that lack diversity. To remedy this, conventional approaches such as re-ranking improve diversity by presenting more diverse items. Here we argue that to promote inherent and prolonged diversity, the system must encourage its creation. Towards this, we harness the performative nature of recommendation, and show how learning can incentivize strategic content creators to create diverse content. Our approach relies on a novel form of regularization that anticipates strategic changes to content, and penalizes for content homogeneity. We provide analytic and empirical results that demonstrate when and how diversity can be incentivized, and experimentally demonstrate the utility of our approach on synthetic and semi-synthetic data.

When users can benefit from certain predictive outcomes, they may be prone to act to achieve those outcome, e.g., by strategically modifying their features. The goal in strategic classification is therefore to train predictive models that are robust to such behavior. However, the conventional framework assumes that changing features does not change actual outcomes, which depicts users as "gaming" the system. Here we remove this assumption, and study learning in a causal strategic setting where true outcomes do change. Focusing on accuracy as our primary objective, we show how strategic behavior and causal effects underlie two complementing forms of distribution shift. We characterize these shifts, and propose a learning algorithm that balances between these two forces and over time, and permits end-to-end training. Experiments on synthetic and semi-synthetic data demonstrate the utility of our approach.

Recently, Vision-Language-Action (VLA) models have demonstrated strong performance on a range of robotic tasks. These models rely on multimodal inputs, with language instructions playing a crucial role -- not only in predicting actions, but also in robustly interpreting user intent, even when the requests are impossible to fulfill. In this work, we investigate how VLAs can recognize, interpret, and respond to false-premise instructions: natural language commands that reference objects or conditions absent from the environment. We propose Instruct-Verify-and-Act (IVA), a unified framework that (i) detects when an instruction cannot be executed due to a false premise, (ii) engages in language-based clarification or correction, and (iii) grounds plausible alternatives in perception and action. Towards this end, we construct a large-scale instruction tuning setup with structured language prompts and train a VLA model capable of handling both accurate and erroneous requests. Our approach leverages a contextually augmented, semi-synthetic dataset containing paired positive and false-premise instructions, enabling robust detection and natural language correction. Our experiments show that IVA improves false premise detection accuracy by 97.56% over baselines, while increasing successful responses in false-premise scenarios by 50.78%.

We consider the task of evaluating policies of algorithmic resource allocation through randomized controlled trials (RCTs). Such policies are tasked with optimizing the utilization of limited intervention resources, with the goal of maximizing the benefits derived. Evaluation of such allocation policies through RCTs proves difficult, notwithstanding the scale of the trial, because the individuals' outcomes are inextricably interlinked through resource constraints controlling the policy decisions. Our key contribution is to present a new estimator leveraging our proposed novel concept, that involves retrospective reshuffling of participants across experimental arms at the end of an RCT. We identify conditions under which such reassignments are permissible and can be leveraged to construct counterfactual trials, whose outcomes can be accurately ascertained, for free. We prove theoretically that such an estimator is more accurate than common estimators based on sample means -- we show that it returns an unbiased estimate and simultaneously reduces variance. We demonstrate the value of our approach through empirical experiments on synthetic, semi-synthetic as well as real case study data and show improved estimation accuracy across the board.

Protein design, a grand challenge of the day, involves optimization on a fitness landscape, and leading methods adopt a model-based approach where a model is trained on a training set (protein sequences and fitness) and proposes candidates to explore next. These methods are challenged by sparsity of high-fitness samples in the training set, a problem that has been in the literature. A less recognized but equally important problem stems from the distribution of training samples in the design space: leading methods are not designed for scenarios where the desired optimum is in a region that is not only poorly represented in training data, but also relatively far from the highly represented low-fitness regions. We show that this problem of "separation" in the design space is a significant bottleneck in existing model-based optimization tools and propose a new approach that uses a novel VAE as its search model to overcome the problem. We demonstrate its advantage over prior methods in robustly finding improved samples, regardless of the imbalance and separation between low- and high-fitness training samples. Our comprehensive benchmark on real and semi-synthetic protein datasets as well as solution design for physics-informed neural networks, showcases the generality of our approach in discrete and continuous design spaces. Our implementation is available at https://github.com/sabagh1994/PGVAE.

Over the past few years, Large Language Models of Code (Code LLMs) have started to have a significant impact on programming practice. Code LLMs are also emerging as a building block for research in programming languages and software engineering. However, the quality of code produced by a Code LLM varies significantly by programming languages. Code LLMs produce impressive results on programming languages that are well represented in their training data (e.g., Java, Python, or JavaScript), but struggle with low-resource languages, like OCaml and Racket. This paper presents an effective approach for boosting the performance of Code LLMs on low-resource languages using semi-synthetic data. Our approach generates high-quality datasets for low-resource languages, which can then be used to fine-tune any pretrained Code LLM. Our approach, called MultiPL-T, translates training data from high-resource languages into training data for low-resource languages. We apply our approach to generate tens of thousands of new, validated training items for Racket, OCaml, and Lua from Python. Moreover, we use an open dataset (The Stack) and model (StarCoderBase), which allow us to decontaminate benchmarks and train models on this data without violating the model license. With MultiPL-T generated data, we present fine-tuned versions of StarCoderBase that achieve state-of-the-art performance for Racket, OCaml, and Lua on benchmark problems. For Lua, our fine-tuned model achieves the same performance as StarCoderBase as Python -- a very high-resource language -- on the MultiPL-E benchmarks. For Racket and OCaml, we double their performance on MultiPL-E, bringing their performance close to higher-resource languages such as Ruby and C#.

This paper explores the use of unstructured, multimodal data, namely text and images, in causal inference and treatment effect estimation. We propose a neural network architecture that is adapted to the double machine learning (DML) framework, specifically the partially linear model. An additional contribution of our paper is a new method to generate a semi-synthetic dataset which can be used to evaluate the performance of causal effect estimation in the presence of text and images as confounders. The proposed methods and architectures are evaluated on the semi-synthetic dataset and compared to standard approaches, highlighting the potential benefit of using text and images directly in causal studies. Our findings have implications for researchers and practitioners in economics, marketing, finance, medicine and data science in general who are interested in estimating causal quantities using non-traditional data.

Vision-Language Models (VLMs) excel at visual understanding but often suffer from visual hallucinations, where they generate descriptions of nonexistent objects, actions, or concepts, posing significant risks in safety-critical applications. Existing hallucination mitigation methods typically follow one of two paradigms: generation adjustment, which modifies decoding behavior to align text with visual inputs, and post-hoc verification, where external models assess and correct outputs. While effective, generation adjustment methods often rely on heuristics and lack correction mechanisms, while post-hoc verification is complicated, typically requiring multiple models and tending to reject outputs rather than refine them. In this work, we introduce REVERSE, a unified framework that integrates hallucination-aware training with on-the-fly self-verification. By leveraging a new hallucination-verification dataset containing over 1.3M semi-synthetic samples, along with a novel inference-time retrospective resampling technique, our approach enables VLMs to both detect hallucinations during generation and dynamically revise those hallucinations. Our evaluations show that REVERSE achieves state-of-the-art hallucination reduction, outperforming the best existing methods by up to 12% on CHAIR-MSCOCO and 28% on HaloQuest. Our dataset, model, and code are available at: https://reverse-vlm.github.io.

One straightforward metric to evaluate a survival prediction model is based on the Mean Absolute Error (MAE) -- the average of the absolute difference between the time predicted by the model and the true event time, over all subjects. Unfortunately, this is challenging because, in practice, the test set includes (right) censored individuals, meaning we do not know when a censored individual actually experienced the event. In this paper, we explore various metrics to estimate MAE for survival datasets that include (many) censored individuals. Moreover, we introduce a novel and effective approach for generating realistic semi-synthetic survival datasets to facilitate the evaluation of metrics. Our findings, based on the analysis of the semi-synthetic datasets, reveal that our proposed metric (MAE using pseudo-observations) is able to rank models accurately based on their performance, and often closely matches the true MAE -- in particular, is better than several alternative methods.

While word error rates of automatic speech recognition (ASR) systems have consistently fallen, natural language understanding (NLU) applications built on top of ASR systems still attribute significant numbers of failures to low-quality speech recognition results. Existing assistant systems collect large numbers of these unsuccessful interactions, but these systems usually fail to learn from these interactions, even in an offline fashion. In this work, we introduce CLC: Contrastive Learning for Conversations, a family of methods for contrastive fine-tuning of models in a self-supervised fashion, making use of easily detectable artifacts in unsuccessful conversations with assistants. We demonstrate that our CLC family of approaches can improve the performance of ASR models on OD3, a new public large-scale semi-synthetic meta-dataset of audio task-oriented dialogues, by up to 19.2%. These gains transfer to real-world systems as well, where we show that CLC can help to improve performance by up to 6.7% over baselines. We make OD3 publicly available at https://github.com/amazon-science/amazon-od3 .

Privacy Masking is a critical concept under data privacy involving anonymization and de-anonymization of personally identifiable information (PII). Privacy masking techniques rely on Named Entity Recognition (NER) approaches under NLP support in identifying and classifying named entities in each text. NER approaches, however, have several limitations including (a) content sensitivity including ambiguous, polysemic, context dependent or domain specific content, (b) phrasing variabilities including nicknames and alias, informal expressions, alternative representations, emerging expressions, evolving naming conventions and (c) formats or syntax variations, typos, misspellings. However, there are a couple of PII datasets that have been widely used by researchers and the open-source community to train models on PII detection or masking. These datasets have been used to train models including Piiranha and Starpii, which have been downloaded over 300k and 580k times on HuggingFace. We examine the quality of the PII masking by these models given the limitations of the datasets and of the NER approaches. We curate a dataset of 17K unique, semi-synthetic sentences containing 16 types of PII by compiling information from across multiple jurisdictions including India, U.K and U.S. We generate sentences (using language models) containing these PII at five different NER detection feature dimensions - (1) Basic Entity Recognition, (2) Contextual Entity Disambiguation, (3) NER in Noisy & Real-World Data, (4) Evolving & Novel Entities Detection and (5) Cross-Lingual or multi-lingual NER) and 1 in adversarial context. We present the results and exhibit the privacy exposure caused by such model use (considering the extent of lifetime downloads of these models). We conclude by highlighting the gaps in measuring performance of the models and the need for contextual disclosure in model cards for such models.

Optimizing user engagement is a key goal for modern recommendation systems, but blindly pushing users towards increased consumption risks burn-out, churn, or even addictive habits. To promote digital well-being, most platforms now offer a service that periodically prompts users to take breaks. These, however, must be set up manually, and so may be suboptimal for both users and the system. In this paper, we study the role of breaks in recommendation, and propose a framework for learning optimal breaking policies that promote and sustain long-term engagement. Based on the notion that recommendation dynamics are susceptible to both positive and negative feedback, we cast recommendation as a Lotka-Volterra dynamical system, where breaking reduces to a problem of optimal control. We then give an efficient learning algorithm, provide theoretical guarantees, and empirically demonstrate the utility of our approach on semi-synthetic data.

Video object segmentation (VOS) -- predicting pixel-level regions for objects within each frame of a video -- is particularly challenging in agricultural scenarios, where videos of crops include hundreds of small, dense, and occluded objects (stems, leaves, flowers, pods) that sway and move unpredictably in the wind. Supervised training is the state-of-the-art for VOS, but it requires large, pixel-accurate, human-annotated videos, which are costly to produce for videos with many densely packed objects in each frame. To address these challenges, we proposed a semi-self-supervised spatiotemporal approach for dense-VOS (DVOS) using a diffusion-based method through multi-task (reconstruction and segmentation) learning. We train the model first with synthetic data that mimics the camera and object motion of real videos and then with pseudo-labeled videos. We evaluate our DVOS method for wheat head segmentation from a diverse set of videos (handheld, drone-captured, different field locations, and different growth stages -- spanning from Boot-stage to Wheat-mature and Harvest-ready). Despite using only a few manually annotated video frames, the proposed approach yielded a high-performing model, achieving a Dice score of 0.79 when tested on a drone-captured external test set. While our method was evaluated on wheat head segmentation, it can be extended to other crops and domains, such as crowd analysis or microscopic image analysis.

Semi-structured content in HTML tables, lists, and infoboxes accounts for a substantial share of factual data on the web, yet the formatting complicates usage, and reliably extracting structured information from them remains challenging. Existing methods either lack generalization or are resource-intensive due to per-page LLM inference. In this paper, we introduce SCRIBES (SCRIpt-Based Semi-Structured Content Extraction at Web-Scale), a novel reinforcement learning framework that leverages layout similarity across webpages within the same site as a reward signal. Instead of processing each page individually, SCRIBES generates reusable extraction scripts that can be applied to groups of structurally similar webpages. Our approach further improves by iteratively training on synthetic annotations from in-the-wild CommonCrawl data. Experiments show that our approach outperforms strong baselines by over 13% in script quality and boosts downstream question answering accuracy by more than 4% for GPT-4o, enabling scalable and resource-efficient web information extraction.

Collecting pixel-level labels for medical datasets can be a laborious and expensive process, and enhancing segmentation performance with a scarcity of labeled data is a crucial challenge. This work introduces AugPaint, a data augmentation framework that utilizes inpainting to generate image-label pairs from limited labeled data. AugPaint leverages latent diffusion models, known for their ability to generate high-quality in-domain images with low overhead, and adapts the sampling process for the inpainting task without need for retraining. Specifically, given a pair of image and label mask, we crop the area labeled with the foreground and condition on it during reversed denoising process for every noise level. Masked background area would gradually be filled in, and all generated images are paired with the label mask. This approach ensures the accuracy of match between synthetic images and label masks, setting it apart from existing dataset generation methods. The generated images serve as valuable supervision for training downstream segmentation models, effectively addressing the challenge of limited annotations. We conducted extensive evaluations of our data augmentation method on four public medical image segmentation datasets, including CT, MRI, and skin imaging. Results across all datasets demonstrate that AugPaint outperforms state-of-the-art label-efficient methodologies, significantly improving segmentation performance.

Recent work has shown promising results in causal discovery by leveraging interventional data with gradient-based methods, even when the intervened variables are unknown. However, previous work assumes that the correspondence between samples and interventions is known, which is often unrealistic. We envision a scenario with an extensive dataset sampled from multiple intervention distributions and one observation distribution, but where we do not know which distribution originated each sample and how the intervention affected the system, i.e., interventions are entirely latent. We propose a method based on neural networks and variational inference that addresses this scenario by framing it as learning a shared causal graph among an infinite mixture (under a Dirichlet process prior) of intervention structural causal models. Experiments with synthetic and real data show that our approach and its semi-supervised variant are able to discover causal relations in this challenging scenario.

This paper introduces TinyEmo, a family of small multi-modal language models for emotional reasoning and classification. Our approach features: (1) a synthetic emotional instruct dataset for both pre-training and fine-tuning stages, (2) a Metric Projector that delegates classification from the language model allowing for more efficient training and inference, (3) a multi-modal large language model (MM-LLM) for emotional reasoning, and (4) a semi-automated framework for bias detection. TinyEmo is able to perform emotion classification and emotional reasoning, all while using substantially fewer parameters than comparable models. This efficiency allows us to freely incorporate more diverse emotional datasets, enabling strong performance on classification tasks, with our smallest model (700M parameters) outperforming larger state-of-the-art models based on general-purpose MM-LLMs with over 7B parameters. Additionally, the Metric Projector allows for interpretability and indirect bias detection in large models without additional training, offering an approach to understand and improve AI systems. We release code, models, and dataset at https://github.com/ggcr/TinyEmo

We present a reality check on large language models and inspect the promise of retrieval augmented language models in comparison. Such language models are semi-parametric, where models integrate model parameters and knowledge from external data sources to make their predictions, as opposed to the parametric nature of vanilla large language models. We give initial experimental findings that semi-parametric architectures can be enhanced with views, a query analyzer/planner, and provenance to make a significantly more powerful system for question answering in terms of accuracy and efficiency, and potentially for other NLP tasks

Novel architectures have recently improved generative image synthesis leading to excellent visual quality in various tasks. Much of this success is due to the scalability of these architectures and hence caused by a dramatic increase in model complexity and in the computational resources invested in training these models. Our work questions the underlying paradigm of compressing large training data into ever growing parametric representations. We rather present an orthogonal, semi-parametric approach. We complement comparably small diffusion or autoregressive models with a separate image database and a retrieval strategy. During training we retrieve a set of nearest neighbors from this external database for each training instance and condition the generative model on these informative samples. While the retrieval approach is providing the (local) content, the model is focusing on learning the composition of scenes based on this content. As demonstrated by our experiments, simply swapping the database for one with different contents transfers a trained model post-hoc to a novel domain. The evaluation shows competitive performance on tasks which the generative model has not been trained on, such as class-conditional synthesis, zero-shot stylization or text-to-image synthesis without requiring paired text-image data. With negligible memory and computational overhead for the external database and retrieval we can significantly reduce the parameter count of the generative model and still outperform the state-of-the-art.

Multimodal Large Language Models (MLLMs) have seen growing adoption across various scientific disciplines. These advancements encourage the investigation of molecule-text modeling within synthetic chemistry, a field dedicated to designing and conducting chemical reactions to synthesize new compounds with desired properties and applications. Current approaches, however, often neglect the critical role of multiple molecule graph interaction in understanding chemical reactions, leading to suboptimal performance in synthetic chemistry tasks. This study introduces PRESTO(Progressive Pretraining Enhances Synthetic Chemistry Outcomes), a new framework that bridges the molecule-text modality gap by integrating a comprehensive benchmark of pretraining strategies and dataset configurations. It progressively improves multimodal LLMs through cross-modal alignment and multi-graph understanding. Our extensive experiments demonstrate that PRESTO offers competitive results in downstream synthetic chemistry tasks. The code can be found at https://github.com/IDEA-XL/PRESTO.

In this paper we present SynKB, an open-source, automatically extracted knowledge base of chemical synthesis protocols. Similar to proprietary chemistry databases such as Reaxsys, SynKB allows chemists to retrieve structured knowledge about synthetic procedures. By taking advantage of recent advances in natural language processing for procedural texts, SynKB supports more flexible queries about reaction conditions, and thus has the potential to help chemists search the literature for conditions used in relevant reactions as they design new synthetic routes. Using customized Transformer models to automatically extract information from 6 million synthesis procedures described in U.S. and EU patents, we show that for many queries, SynKB has higher recall than Reaxsys, while maintaining high precision. We plan to make SynKB available as an open-source tool; in contrast, proprietary chemistry databases require costly subscriptions.

Organic reaction mechanisms are the stepwise elementary reactions by which reactants form intermediates and products, and are fundamental to understanding chemical reactivity and designing new molecules and reactions. Although large language models (LLMs) have shown promise in understanding chemical tasks such as synthesis design, it is unclear to what extent this reflects genuine chemical reasoning capabilities, i.e., the ability to generate valid intermediates, maintain chemical consistency, and follow logically coherent multi-step pathways. We address this by introducing oMeBench, the first large-scale, expert-curated benchmark for organic mechanism reasoning in organic chemistry. It comprises over 10,000 annotated mechanistic steps with intermediates, type labels, and difficulty ratings. Furthermore, to evaluate LLM capability more precisely and enable fine-grained scoring, we propose oMeS, a dynamic evaluation framework that combines step-level logic and chemical similarity. We analyze the performance of state-of-the-art LLMs, and our results show that although current models display promising chemical intuition, they struggle with correct and consistent multi-step reasoning. Notably, we find that using prompting strategy and fine-tuning a specialist model on our proposed dataset increases performance by 50% over the leading closed-source model. We hope that oMeBench will serve as a rigorous foundation for advancing AI systems toward genuine chemical reasoning.

Generating novel molecules with higher properties than the training space, namely the out-of-distribution generation, is important for {de~novo} drug design. However, it is not easy for distribution learning-based models, for example diffusion models, to solve this challenge as these methods are designed to fit the distribution of training data as close as possible. In this paper, we show that Bayesian flow network is capable of effortlessly generating high quality out-of-distribution samples that meet several scenarios. We introduce a semi-autoregressive training/sampling method that helps to enhance the model performance and surpass the state-of-the-art models.

As large language models (LLMs) are applied to more use cases, creating high quality, task-specific datasets for fine-tuning becomes a bottleneck for model improvement. Using high quality human data has been the most common approach to unlock model performance, but is prohibitively expensive in many scenarios. Several alternative methods have also emerged, such as generating synthetic or hybrid data, but the effectiveness of these approaches remain unclear, especially in resource-constrained scenarios and tasks that are not easily verified. To investigate this, we group various synthetic data generation strategies into three representative categories -- Answer Augmentation, Question Rephrase and New Question -- and study the performance of student LLMs trained under various constraints, namely seed instruction set size and query budget. We demonstrate that these strategies are not equally effective across settings. Notably, the optimal data generation strategy depends strongly on the ratio between the available teacher query budget and the size of the seed instruction set. When this ratio is low, generating new answers to existing questions proves most effective, but as this ratio increases, generating new questions becomes optimal. Across all tasks, we find that choice of augmentation method and other design choices matter substantially more in low to mid data regimes than in high data regimes. We provide a practical framework for selecting the appropriate augmentation method across settings, taking into account additional factors such as the scalability of each method, the importance of verifying synthetic data, and the use of different LLMs for synthetic data generation.

Large language models can perform various reasoning tasks by using chain-of-thought prompting, which guides them to find answers through step-by-step demonstrations. However, the quality of the prompts depends on the demonstrations given to the models, and creating many of them by hand is costly. We introduce Synthetic prompting, a method that leverages a few handcrafted examples to prompt the model to generate more examples by itself, and selects effective demonstrations to elicit better reasoning. Our method alternates between a backward and forward process to generate new examples. The backward process generates a question that match a sampled reasoning chain, so that the question is solvable and clear. The forward process produces a more detailed reasoning chain for the question, improving the quality of the example. We evaluate our method on numerical, symbolic, and algorithmic reasoning tasks, and show that it outperforms existing prompting techniques.

High-quality labeled data is essential for training accurate document conversion models, particularly in domains with complex formats such as tables, formulas, and multi-column text. However, manual annotation is both costly and time-consuming, while automatic labeling using existing models often lacks accuracy in handling such challenging scenarios. Consequently, training student models by distilling outputs from teacher models can significantly limit their performance in real-world applications. In this paper, we propose a fully automated, distillation-free framework comprising two stages for constructing high-quality document extraction datasets and models capable of handling diverse document formats and layouts. In the first stage, we introduce a method for generating large-scale, diverse synthetic data, which enables a model to extract key elements in a unified format with strong initial performance. In the second stage, we present a self-improvement approach that further adapts the model, initially trained on synthetic data, to real-world documents. Specifically, we first use the fine-tuned model to annotate real documents, then apply a suite of filtering strategies to verify annotation quality, and finally retrain the model on the verified dataset. By iteratively repeating this process, we progressively enhance both the model's conversion capabilities and the quality of the generated data. We train a public POINTS-1.5 model to obtain POINTS-Reader, which surpasses many existing public and proprietary models of comparable or larger size. Our model is available at https://github.com/Tencent/POINTS-Reader.

Retrosynthetic planning aims to devise a complete multi-step synthetic route from starting materials to a target molecule. Current strategies use a decoupled approach of single-step retrosynthesis models and search algorithms, taking only the product as the input to predict the reactants for each planning step and ignoring valuable context information along the synthetic route. In this work, we propose a novel framework that utilizes context information for improved retrosynthetic planning. We view synthetic routes as reaction graphs and propose to incorporate context through three principled steps: encode molecules into embeddings, aggregate information over routes, and readout to predict reactants. Our approach is the first attempt to utilize in-context learning for retrosynthesis prediction in retrosynthetic planning. The entire framework can be efficiently optimized in an end-to-end fashion and produce more practical and accurate predictions. Comprehensive experiments demonstrate that by fusing in the context information over routes, our model significantly improves the performance of retrosynthetic planning over baselines that are not context-aware, especially for long synthetic routes. Code is available at https://github.com/SongtaoLiu0823/FusionRetro.

Materials synthesis is vital for innovations such as energy storage, catalysis, electronics, and biomedical devices. Yet, the process relies heavily on empirical, trial-and-error methods guided by expert intuition. Our work aims to support the materials science community by providing a practical, data-driven resource. We have curated a comprehensive dataset of 17K expert-verified synthesis recipes from open-access literature, which forms the basis of our newly developed benchmark, AlchemyBench. AlchemyBench offers an end-to-end framework that supports research in large language models applied to synthesis prediction. It encompasses key tasks, including raw materials and equipment prediction, synthesis procedure generation, and characterization outcome forecasting. We propose an LLM-as-a-Judge framework that leverages large language models for automated evaluation, demonstrating strong statistical agreement with expert assessments. Overall, our contributions offer a supportive foundation for exploring the capabilities of LLMs in predicting and guiding materials synthesis, ultimately paving the way for more efficient experimental design and accelerated innovation in materials science.

The study demonstrates the capabilities of a vector-based approach for calculating stoichiometric coefficients in chemical equations, using black powder as an illustrative example. A method is proposed for selecting and constraining intermediate interactions between reactants, as well as for identifying final products. It is shown that even a small number of components can lead to a large number of final and intermediate products. Through concrete calculations, a correlation is established between the number of possible chemical equations and the number of reactants. A methodology is proposed for computing all possible chemical equations within a reaction system for arbitrary component ratios, enabling the derivation of all feasible chemical reactions. Additionally, a method is developed for calculating the chemical composition for a fixed set of reactants, allowing for the evaluation of the set of products resulting from all possible chemical interactions given a specified initial composition.

We propose a new approach to extracting data items or field values from semi-structured documents. Examples of such problems include extracting passenger name, departure time and departure airport from a travel itinerary, or extracting price of an item from a purchase receipt. Traditional approaches to data extraction use machine learning or program synthesis to process the whole document to extract the desired fields. Such approaches are not robust to format changes in the document, and the extraction process typically fails even if changes are made to parts of the document that are unrelated to the desired fields of interest. We propose a new approach to data extraction based on the concepts of landmarks and regions. Humans routinely use landmarks in manual processing of documents to zoom in and focus their attention on small regions of interest in the document. Inspired by this human intuition, we use the notion of landmarks in program synthesis to automatically synthesize extraction programs that first extract a small region of interest, and then automatically extract the desired value from the region in a subsequent step. We have implemented our landmark-based extraction approach in a tool LRSyn, and show extensive evaluation on documents in HTML as well as scanned images of invoices and receipts. Our results show that our approach is robust to various types of format changes that routinely happen in real-world settings.

Pretraining on large-scale, unstructured internet text has enabled language models to acquire a significant amount of world knowledge. However, this knowledge acquisition is data-inefficient -- to learn a given fact, models must be trained on hundreds to thousands of diverse representations of it. This poses a challenge when adapting a pretrained model to a small corpus of domain-specific documents, where each fact may appear rarely or only once. We propose to bridge this gap with synthetic continued pretraining: using the small domain-specific corpus to synthesize a large corpus more amenable to learning, and then performing continued pretraining on the synthesized corpus. We instantiate this proposal with EntiGraph, a synthetic data augmentation algorithm that extracts salient entities from the source documents and then generates diverse text by drawing connections between the sampled entities. Synthetic continued pretraining using EntiGraph enables a language model to answer questions and follow generic instructions related to the source documents without access to them. If instead, the source documents are available at inference time, we show that the knowledge acquired through our approach compounds with retrieval-augmented generation. To better understand these results, we build a simple mathematical model of EntiGraph, and show how synthetic data augmentation can "rearrange" knowledge to enable more data-efficient learning.

We introduce SynFormer, a generative modeling framework designed to efficiently explore and navigate synthesizable chemical space. Unlike traditional molecular generation approaches, we generate synthetic pathways for molecules to ensure that designs are synthetically tractable. By incorporating a scalable transformer architecture and a diffusion module for building block selection, SynFormer surpasses existing models in synthesizable molecular design. We demonstrate SynFormer's effectiveness in two key applications: (1) local chemical space exploration, where the model generates synthesizable analogs of a reference molecule, and (2) global chemical space exploration, where the model aims to identify optimal molecules according to a black-box property prediction oracle. Additionally, we demonstrate the scalability of our approach via the improvement in performance as more computational resources become available. With our code and trained models openly available, we hope that SynFormer will find use across applications in drug discovery and materials science.

Methods for designing organic materials with desired properties have high potential impact across fields such as medicine, renewable energy, petrochemical engineering, and agriculture. However, using generative modeling to design substances with desired properties is difficult because candidate compounds must satisfy multiple constraints, including synthetic accessibility and other metrics that are intuitive to domain experts but challenging to quantify. We propose C5T5, a novel self-supervised pretraining method that enables transformers to make zero-shot select-and-replace edits, altering organic substances towards desired property values. C5T5 operates on IUPAC names -- a standardized molecular representation that intuitively encodes rich structural information for organic chemists but that has been largely ignored by the ML community. Our technique requires no edited molecule pairs to train and only a rough estimate of molecular properties, and it has the potential to model long-range dependencies and symmetric molecular structures more easily than graph-based methods. C5T5 also provides a powerful interface to domain experts: it grants users fine-grained control over the generative process by selecting and replacing IUPAC name fragments, which enables experts to leverage their intuitions about structure-activity relationships. We demonstrate C5T5's effectiveness on four physical properties relevant for drug discovery, showing that it learns successful and chemically intuitive strategies for altering molecules towards desired property values.

Supervised fine-tuning (SFT) is crucial in adapting large language models (LLMs) to a specific domain or task. However, only a limited amount of labeled data is available in practical applications, which poses a severe challenge for SFT in yielding satisfactory results. Therefore, a data-efficient framework that can fully exploit labeled and unlabeled data for LLM fine-tuning is highly anticipated. Towards this end, we introduce a semi-supervised fine-tuning framework named SemiEvol for LLM adaptation from a propagate-and-select manner. For knowledge propagation, SemiEvol adopts a bi-level approach, propagating knowledge from labeled data to unlabeled data through both in-weight and in-context methods. For knowledge selection, SemiEvol incorporates a collaborative learning mechanism, selecting higher-quality pseudo-response samples. We conducted experiments using GPT-4o-mini and Llama-3.1 on seven general or domain-specific datasets, demonstrating significant improvements in model performance on target data. Furthermore, we compared SemiEvol with SFT and self-evolution methods, highlighting its practicality in hybrid data scenarios.

Large Language Models (LLMs) have demonstrated the potential to address some issues within the semiconductor industry. However, they are often general-purpose models that lack the specialized knowledge needed to tackle the unique challenges of this sector, such as the intricate physics and chemistry of semiconductor devices and processes. SemiKong, the first industry-specific LLM for the semiconductor domain, provides a foundation that can be used to develop tailored proprietary models. With SemiKong 1.0, we aim to develop a foundational model capable of understanding etching problems at an expert level. Our key contributions include (a) curating a comprehensive corpus of semiconductor-related texts, (b) creating a foundational model with in-depth semiconductor knowledge, and (c) introducing a framework for integrating expert knowledge, thereby advancing the evaluation process of domain-specific AI models. Through fine-tuning a pre-trained LLM using our curated dataset, we have shown that SemiKong outperforms larger, general-purpose LLMs in various semiconductor manufacturing and design tasks. Our extensive experiments underscore the importance of developing domain-specific LLMs as a foundation for company- or tool-specific proprietary models, paving the way for further research and applications in the semiconductor domain. Code and dataset will be available at https://github.com/aitomatic/semikong

Within the evolving landscape of deep learning, the dilemma of data quantity and quality has been a long-standing problem. The recent advent of Large Language Models (LLMs) offers a data-centric solution to alleviate the limitations of real-world data with synthetic data generation. However, current investigations into this field lack a unified framework and mostly stay on the surface. Therefore, this paper provides an organization of relevant studies based on a generic workflow of synthetic data generation. By doing so, we highlight the gaps within existing research and outline prospective avenues for future study. This work aims to shepherd the academic and industrial communities towards deeper, more methodical inquiries into the capabilities and applications of LLMs-driven synthetic data generation.

The success of Large Language Models (LLMs) is inherently linked to the availability of vast, diverse, and high-quality data for training and evaluation. However, the growth rate of high-quality data is significantly outpaced by the expansion of training datasets, leading to a looming data exhaustion crisis. This underscores the urgent need to enhance data efficiency and explore new data sources. In this context, synthetic data has emerged as a promising solution. Currently, data generation primarily consists of two major approaches: data augmentation and synthesis. This paper comprehensively reviews and summarizes data generation techniques throughout the lifecycle of LLMs, including data preparation, pre-training, fine-tuning, instruction-tuning, preference alignment, and applications. Furthermore, We discuss the current constraints faced by these methods and investigate potential pathways for future development and research. Our aspiration is to equip researchers with a clear understanding of these methodologies, enabling them to swiftly identify appropriate data generation strategies in the construction of LLMs, while providing valuable insights for future exploration.

The capability gap between open-source and closed-source large language models (LLMs) remains a challenge in text-to-SQL tasks. In this paper, we introduce a synthetic data approach that combines data produced by larger, more powerful models (strong models) with error information data generated by smaller, not well-aligned models (weak models). The method not only enhances the domain generalization of text-to-SQL models but also explores the potential of error data supervision through preference learning. Furthermore, we employ the synthetic data approach for instruction tuning on open-source LLMs, resulting SENSE, a specialized text-to-SQL model. The effectiveness of SENSE is demonstrated through state-of-the-art results on the SPIDER and BIRD benchmarks, bridging the performance gap between open-source models and methods prompted by closed-source models.

The success of AI models relies on the availability of large, diverse, and high-quality datasets, which can be challenging to obtain due to data scarcity, privacy concerns, and high costs. Synthetic data has emerged as a promising solution by generating artificial data that mimics real-world patterns. This paper provides an overview of synthetic data research, discussing its applications, challenges, and future directions. We present empirical evidence from prior art to demonstrate its effectiveness and highlight the importance of ensuring its factuality, fidelity, and unbiasedness. We emphasize the need for responsible use of synthetic data to build more powerful, inclusive, and trustworthy language models.

The ultimate goal of Dataset Distillation is to synthesize a small synthetic dataset such that a model trained on this synthetic set will perform equally well as a model trained on the full, real dataset. Until now, no method of Dataset Distillation has reached this completely lossless goal, in part due to the fact that previous methods only remain effective when the total number of synthetic samples is extremely small. Since only so much information can be contained in such a small number of samples, it seems that to achieve truly loss dataset distillation, we must develop a distillation method that remains effective as the size of the synthetic dataset grows. In this work, we present such an algorithm and elucidate why existing methods fail to generate larger, high-quality synthetic sets. Current state-of-the-art methods rely on trajectory-matching, or optimizing the synthetic data to induce similar long-term training dynamics as the real data. We empirically find that the training stage of the trajectories we choose to match (i.e., early or late) greatly affects the effectiveness of the distilled dataset. Specifically, early trajectories (where the teacher network learns easy patterns) work well for a low-cardinality synthetic set since there are fewer examples wherein to distribute the necessary information. Conversely, late trajectories (where the teacher network learns hard patterns) provide better signals for larger synthetic sets since there are now enough samples to represent the necessary complex patterns. Based on our findings, we propose to align the difficulty of the generated patterns with the size of the synthetic dataset. In doing so, we successfully scale trajectory matching-based methods to larger synthetic datasets, achieving lossless dataset distillation for the very first time. Code and distilled datasets are available at https://gzyaftermath.github.io/DATM.

Most existing neural-based text-to-speech methods rely on extensive datasets and face challenges under low-resource condition. In this paper, we introduce a novel semi-supervised text-to-speech synthesis model that learns from both paired and unpaired data to address this challenge. The key component of the proposed model is a dynamic quantized representation module, which is integrated into a sequential autoencoder. When given paired data, the module incorporates a trainable codebook that learns quantized representations under the supervision of the paired data. However, due to the limited paired data in low-resource scenario, these paired data are difficult to cover all phonemes. Then unpaired data is fed to expand the dynamic codebook by adding quantized representation vectors that are sufficiently distant from the existing ones during training. Experiments show that with less than 120 minutes of paired data, the proposed method outperforms existing methods in both subjective and objective metrics.

Recent advances in large language model (LLM) pretraining have shown that simply scaling data quantity eventually leads to diminishing returns, hitting a data wall. In response, the use of synthetic data for pretraining has emerged as a promising paradigm for pushing the frontier of performance. Despite this, the factors affecting synthetic data quality remain poorly understood. In this work, we introduce BeyondWeb, a synthetic data generation framework that produces high-quality synthetic data for pretraining. BeyondWeb significantly extends the capabilities of traditional web-scale datasets, outperforming state-of-the-art synthetic pretraining datasets such as Cosmopedia and Nemotron-CC's high-quality synthetic subset (Nemotron-Synth) by up to 5.1 percentage points (pp) and 2.6pp, respectively, when averaged across a suite of 14 benchmark evaluations. It delivers up to 7.7x faster training than open web data and 2.7x faster than Nemotron-Synth. Remarkably, a 3B model trained for 180B tokens on BeyondWeb outperforms an 8B model trained for the same token budget on Cosmopedia. We also present several insights from BeyondWeb on synthetic data for pretraining: what drives its benefits, which data to rephrase and how, and the impact of model size and family on data quality. Overall, our work shows that there's no silver bullet for generating high-quality synthetic pretraining data. The best outcomes require jointly optimizing many factors, a challenging task that requires rigorous science and practical expertise. Naive approaches can yield modest improvements, potentially at great cost, while well-executed methods can yield transformative improvements, as exemplified by BeyondWeb.

Fine-tuning is widely used to tailor large language models for specific tasks such as neural machine translation (NMT). However, leveraging transfer learning is computationally expensive when fine-tuning large multilingual models with billions of parameters, thus creating a barrier to entry for researchers working on low-resource domains such as Irish translation. Parameter-efficient fine-tuning (PEFT) bridges this gap by training on a fraction of the original model parameters, with the Low-Rank Adaptation (LoRA) approach introducing small, trainable adapter layers. We introduce SemiAdapt and SemiLoRA as semi-supervised inference-efficient approaches that strengthen domain adaptation and lead to improved overall performance in NMT. We demonstrate that SemiAdapt can outperform full-domain fine-tuning, while most notably, SemiLoRA can propel PEFT methods to match or even outperform full-model fine-tuning. We further evaluate domain-by-dataset fine-tuning and demonstrate that our embedding-based inference methods perform especially well on larger and noisier corpora. All Irish translation models developed in this work are released as open resources. These methods aim to make high-quality domain adaptation and fine-tuning more accessible to researchers working with low-resource languages.

In this work, we introduce ChemBFN, a language model that handles chemistry tasks based on Bayesian flow networks working on discrete data. A new accuracy schedule is proposed to improve the sampling quality by significantly reducing the reconstruction loss. We show evidence that our method is appropriate for generating molecules with satisfied diversity even when a smaller number of sampling steps is used. A classifier-free guidance method is adapted for conditional generation. It is also worthwhile to point out that after generative training, our model can be fine-tuned on regression and classification tasks with the state-of-the-art performance, which opens the gate of building all-in-one models in a single module style. Our model has been open sourced at https://github.com/Augus1999/bayesian-flow-network-for-chemistry.

The development of large language models tailored for handling patients' clinical notes is often hindered by the limited accessibility and usability of these notes due to strict privacy regulations. To address these challenges, we first create synthetic large-scale clinical notes using publicly available case reports extracted from biomedical literature. We then use these synthetic notes to train our specialized clinical large language model, Asclepius. While Asclepius is trained on synthetic data, we assess its potential performance in real-world applications by evaluating it using real clinical notes. We benchmark Asclepius against several other large language models, including GPT-3.5-turbo and other open-source alternatives. To further validate our approach using synthetic notes, we also compare Asclepius with its variants trained on real clinical notes. Our findings convincingly demonstrate that synthetic clinical notes can serve as viable substitutes for real ones when constructing high-performing clinical language models. This conclusion is supported by detailed evaluations conducted by both GPT-4 and medical professionals. All resources including weights, codes, and data used in the development of Asclepius are made publicly accessible for future research.

Optical Music Recognition is a field that has progressed significantly, bringing accurate systems that transcribe effectively music scores into digital formats. Despite this, there are still several limitations that hinder OMR from achieving its full potential. Specifically, state of the art OMR still depends on multi-stage pipelines for performing full-page transcription, as well as it has only been demonstrated in monophonic cases, leaving behind very relevant engravings. In this work, we present the Sheet Music Transformer++, an end-to-end model that is able to transcribe full-page polyphonic music scores without the need of a previous Layout Analysis step. This is done thanks to an extensive curriculum learning-based pretraining with synthetic data generation. We conduct several experiments on a full-page extension of a public polyphonic transcription dataset. The experimental outcomes confirm that the model is competent at transcribing full-page pianoform scores, marking a noteworthy milestone in end-to-end OMR transcription.

*Data Synthesis* is a promising way to train a small model with very little labeled data. One approach for data synthesis is to leverage the rich knowledge from large language models to synthesize pseudo training examples for small models, making it possible to achieve both data and compute efficiency at the same time. However, a key challenge in data synthesis is that the synthesized dataset often suffers from a large distributional discrepancy from the *real task* data distribution. Thus, in this paper, we propose *Synthesis Step by Step* (**S3**), a data synthesis framework that shrinks this distribution gap by iteratively extrapolating the errors made by a small model trained on the synthesized dataset on a small real-world validation dataset using a large language model. Extensive experiments on multiple NLP tasks show that our approach improves the performance of a small model by reducing the gap between the synthetic dataset and the real data, resulting in significant improvement compared to several baselines: 9.48% improvement compared to ZeroGen and 2.73% compared to GoldGen, and at most 15.17% improvement compared to the small model trained on human-annotated data.

Synthesis procedures play a critical role in materials research, as they directly affect material properties. With data-driven approaches increasingly accelerating materials discovery, there is growing interest in extracting synthesis procedures from scientific literature as structured data. However, existing studies often rely on rigid, domain-specific schemas with predefined fields for structuring synthesis procedures or assume that synthesis procedures are linear sequences of operations, which limits their ability to capture the structural complexity of real-world procedures. To address these limitations, we adopt PROV-DM, an international standard for provenance information, which supports flexible, graph-based modeling of procedures. We present MatPROV, a dataset of PROV-DM-compliant synthesis procedures extracted from scientific literature using large language models. MatPROV captures structural complexities and causal relationships among materials, operations, and conditions through visually intuitive directed graphs. This representation enables machine-interpretable synthesis knowledge, opening opportunities for future research such as automated synthesis planning and optimization.

Semi-supervised learning (SSL) has witnessed great progress with various improvements in the self-training framework with pseudo labeling. The main challenge is how to distinguish high-quality pseudo labels against the confirmation bias. However, existing pseudo-label selection strategies are limited to pre-defined schemes or complex hand-crafted policies specially designed for classification, failing to achieve high-quality labels, fast convergence, and task versatility simultaneously. To these ends, we propose a Semi-supervised Reward framework (SemiReward) that predicts reward scores to evaluate and filter out high-quality pseudo labels, which is pluggable to mainstream SSL methods in wide task types and scenarios. To mitigate confirmation bias, SemiReward is trained online in two stages with a generator model and subsampling strategy. With classification and regression tasks on 13 standard SSL benchmarks across three modalities, extensive experiments verify that SemiReward achieves significant performance gains and faster convergence speeds upon Pseudo Label, FlexMatch, and Free/SoftMatch. Code and models are available at https://github.com/Westlake-AI/SemiReward.

The widespread adoption of synthetic data raises new questions about how models generating the data can influence other large language models (LLMs) via distilled data. To start, our work exhaustively characterizes the impact of passive inheritance of model properties by systematically studying the consequences of synthetic data integration. We provide one of the most comprehensive studies to-date of how the source of synthetic data shapes models' internal biases, calibration and generations' textual attributes and preferences. We find that models are surprisingly sensitive towards certain attributes even when the synthetic data prompts appear "neutral". which invites the question whether this sensitivity can be exploited for good. Our findings invite the question can we explicitly steer the models towards the properties we want at test time by exploiting the data generation process? This would have historically been considered infeasible due to the cost of collecting data with a specific characteristic or objective in mind. However, improvement in the quality of synthetic data, as well as a shift towards general-purpose models designed to follow a diverse way of instructions, means this question is timely. We propose active inheritance as a term to describe intentionally constraining synthetic data according to a non-differentiable objective. We demonstrate how active inheritance can steer the generation profiles of models towards desirable non-differentiable attributes, e.g. high lexical diversity or low toxicity.

Recently, there has been increasing interest in synthesizing data to improve downstream text-to-SQL tasks. In this paper, we first examined the existing synthesized datasets and discovered that state-of-the-art text-to-SQL algorithms did not further improve on popular benchmarks when trained with augmented synthetic data. We observed two shortcomings: illogical synthetic SQL queries from independent column sampling and arbitrary table joins. To address these issues, we propose a novel synthesis framework that incorporates key relationships from schema, imposes strong typing, and conducts schema-distance-weighted column sampling. We also adopt an intermediate representation (IR) for the SQL-to-text task to further improve the quality of the generated natural language questions. When existing powerful semantic parsers are pre-finetuned on our high-quality synthesized data, our experiments show that these models have significant accuracy boosts on popular benchmarks, including new state-of-the-art performance on Spider.

We introduce transductive program synthesis, a new formulation of the program synthesis task that explicitly leverages test inputs during synthesis. While prior approaches to program synthesis--whether based on natural language descriptions or input-output examples--typically aim to generalize from training examples, they often struggle with robustness, especially in real-world settings where training examples are limited and test inputs involve various edge cases. To address this, we propose a novel framework that improves robustness by treating synthesis as an active learning over a finite hypothesis class defined by programs' outputs. We use an LLM to predict outputs for selected test inputs and eliminate inconsistent hypotheses, where the inputs are chosen via a greedy maximin algorithm to minimize the number of LLM queries required. We evaluate our approach on four benchmarks: Playgol, MBPP+, 1D-ARC, and programmatic world modeling on MiniGrid. We demonstrate that our method significantly improves program synthesis in both accuracy and efficiency. We release our code at https://github.com/klee972/SYNTRA.

The sharp increase in data-related expenses has motivated research into condensing datasets while retaining the most informative features. Dataset distillation has thus recently come to the fore. This paradigm generates synthetic datasets that are representative enough to replace the original dataset in training a neural network. To avoid redundancy in these synthetic datasets, it is crucial that each element contains unique features and remains diverse from others during the synthesis stage. In this paper, we provide a thorough theoretical and empirical analysis of diversity within synthesized datasets. We argue that enhancing diversity can improve the parallelizable yet isolated synthesizing approach. Specifically, we introduce a novel method that employs dynamic and directed weight adjustment techniques to modulate the synthesis process, thereby maximizing the representativeness and diversity of each synthetic instance. Our method ensures that each batch of synthetic data mirrors the characteristics of a large, varying subset of the original dataset. Extensive experiments across multiple datasets, including CIFAR, Tiny-ImageNet, and ImageNet-1K, demonstrate the superior performance of our method, highlighting its effectiveness in producing diverse and representative synthetic datasets with minimal computational expense. Our code is available at https://github.com/AngusDujw/Diversity-Driven-Synthesis.https://github.com/AngusDujw/Diversity-Driven-Synthesis.

Despite significant progress of generative models in the natural sciences, their controllability remains challenging. One fundamentally missing aspect of molecular or protein generative models is an inductive bias that can reflect continuous properties of interest. To that end, we propose the Regression Transformer (RT), a novel method that abstracts regression as a conditional sequence modeling problem. This introduces a new paradigm of multitask language models which seamlessly bridge sequence regression and conditional sequence generation. We thoroughly demonstrate that, despite using a nominal-scale training objective, the RT matches or surpasses the performance of conventional regression models in property prediction tasks of small molecules, proteins and chemical reactions. Critically, priming the same model with continuous properties yields a highly competitive conditional generative model that outperforms specialized approaches in a substructure-constrained, property-driven molecule generation benchmark. Our dichotomous approach is facilitated by a novel, alternating training scheme that enables the model to decorate seed sequences by desired properties, e.g., to optimize reaction yield. In sum, the RT is the first report of a multitask model that concurrently excels at predictive and generative tasks in biochemistry. This finds particular application in property-driven, local exploration of the chemical or protein space and could pave the road toward foundation models in material design. The code to reproduce all experiments of the paper is available at: https://github.com/IBM/regression-transformer

We present Self Meta Pseudo Labels, a novel semi-supervised learning method similar to Meta Pseudo Labels but without the teacher model. We introduce a novel way to use a single model for both generating pseudo labels and classification, allowing us to store only one model in memory instead of two. Our method attains similar performance to the Meta Pseudo Labels method while drastically reducing memory usage.

Recently, InPars introduced a method to efficiently use large language models (LLMs) in information retrieval tasks: via few-shot examples, an LLM is induced to generate relevant queries for documents. These synthetic query-document pairs can then be used to train a retriever. However, InPars and, more recently, Promptagator, rely on proprietary LLMs such as GPT-3 and FLAN to generate such datasets. In this work we introduce InPars-v2, a dataset generator that uses open-source LLMs and existing powerful rerankers to select synthetic query-document pairs for training. A simple BM25 retrieval pipeline followed by a monoT5 reranker finetuned on InPars-v2 data achieves new state-of-the-art results on the BEIR benchmark. To allow researchers to further improve our method, we open source the code, synthetic data, and finetuned models: https://github.com/zetaalphavector/inPars/tree/master/tpu

Over the last decades, excellent computational chemistry tools have been developed. Their full potential has not yet been reached as most are challenging to learn and exist in isolation. Recently, large-language models (LLMs) have shown strong performance in tasks across domains, but struggle with chemistry-related problems. Moreover, these models lack access to external knowledge sources, limiting their usefulness in scientific applications. In this study, we introduce ChemCrow, an LLM chemistry agent designed to accomplish tasks across organic synthesis, drug discovery, and materials design. By integrating 17 expert-designed tools, ChemCrow augments the LLM performance in chemistry, and new capabilities emerge. Our agent autonomously planned the syntheses of an insect repellent, three organocatalysts, as well as other relevant molecules. Our evaluation, including both LLM and expert assessments, demonstrates ChemCrow's effectiveness in automating a diverse set of chemical tasks. Surprisingly, we find that GPT-4 as an evaluator cannot distinguish between clearly wrong GPT-4 completions and Chemcrow's performance. There is a significant risk of misuse of tools like ChemCrow, and we discuss their potential harms. Employed responsibly, our work not only aids expert chemists and lowers barriers for non-experts, but also fosters scientific advancement by bridging the gap between experimental and computational chemistry. A subset of the code is publicly available at https://github.com/ur-whitelab/chemcrow-public.

The advent of Large Language Model (LLM)-powered agents has revolutionized artificial intelligence by enabling solutions to complex, open-ended tasks through web-based information-seeking (IS) capabilities. The scarcity of high-quality training data has limited the development of IS agents. Existing approaches typically adopt an information-driven paradigm that first collects web data and then generates questions based on the retrieval. However, this may lead to inconsistency between information structure and reasoning structure, question and answer. To mitigate, we propose a formalization-driven IS data synthesis framework WebShaper to construct a dataset. WebShaper systematically formalizes IS tasks through set theory. Central to the formalization is the concept of Knowledge Projections (KP), which enables precise control over reasoning structure by KP operation compositions. During synthesis, we begin by creating seed tasks, then use a multi-step expansion process. At each step, an agentic Expander expands the current formal question more complex with retrieval and validation tools based on our formalization. We train our model on the synthesized dataset. Experiment results demonstrate that WebShaper achieves state-of-the-art performance among open-sourced IS agents on GAIA and WebWalkerQA benchmarks.

Proof assistants like Lean have revolutionized mathematical proof verification, ensuring high accuracy and reliability. Although large language models (LLMs) show promise in mathematical reasoning, their advancement in formal theorem proving is hindered by a lack of training data. To address this issue, we introduce an approach to generate extensive Lean 4 proof data derived from high-school and undergraduate-level mathematical competition problems. This approach involves translating natural language problems into formal statements, filtering out low-quality statements, and generating proofs to create synthetic data. After fine-tuning the DeepSeekMath 7B model on this synthetic dataset, which comprises 8 million formal statements with proofs, our model achieved whole-proof generation accuracies of 46.3% with 64 samples and 52% cumulatively on the Lean 4 miniF2F test, surpassing the baseline GPT-4 at 23.0% with 64 samples and a tree search reinforcement learning method at 41.0%. Additionally, our model successfully proved 5 out of 148 problems in the Lean 4 Formalized International Mathematical Olympiad (FIMO) benchmark, while GPT-4 failed to prove any. These results demonstrate the potential of leveraging large-scale synthetic data to enhance theorem-proving capabilities in LLMs. Both the synthetic dataset and the model will be made available to facilitate further research in this promising field.

Leveraging new data sources is a key step in accelerating the pace of materials design and discovery. To complement the strides in synthesis planning driven by historical, experimental, and computed data, we present an automated method for connecting scientific literature to synthesis insights. Starting from natural language text, we apply word embeddings from language models, which are fed into a named entity recognition model, upon which a conditional variational autoencoder is trained to generate syntheses for arbitrary materials. We show the potential of this technique by predicting precursors for two perovskite materials, using only training data published over a decade prior to their first reported syntheses. We demonstrate that the model learns representations of materials corresponding to synthesis-related properties, and that the model's behavior complements existing thermodynamic knowledge. Finally, we apply the model to perform synthesizability screening for proposed novel perovskite compounds.

Large language models (LLMs) achieve strong performance across diverse tasks, largely driven by high-quality web data used in pre-training. However, recent studies indicate this data source is rapidly depleting. Synthetic data emerges as a promising alternative, but it remains unclear whether synthetic datasets exhibit predictable scalability comparable to raw pre-training data. In this work, we systematically investigate the scaling laws of synthetic data by introducing SynthLLM, a scalable framework that transforms pre-training corpora into diverse, high-quality synthetic datasets. Our approach achieves this by automatically extracting and recombining high-level concepts across multiple documents using a graph algorithm. Key findings from our extensive mathematical experiments on SynthLLM include: (1) SynthLLM generates synthetic data that reliably adheres to the rectified scaling law across various model sizes; (2) Performance improvements plateau near 300B tokens; and (3) Larger models approach optimal performance with fewer training tokens. For instance, an 8B model peaks at 1T tokens, while a 3B model requires 4T. Moreover, comparisons with existing synthetic data generation and augmentation methods demonstrate that SynthLLM achieves superior performance and scalability. Our findings highlight synthetic data as a scalable and reliable alternative to organic pre-training corpora, offering a viable path toward continued improvement in model performance.

Transformer-based deep neural networks have revolutionized the field of molecular-related prediction tasks by treating molecules as symbolic sequences. These models have been successfully applied in various organic chemical applications by pretraining them with extensive compound libraries and subsequently fine-tuning them with smaller in-house datasets for specific tasks. However, many conventional methods primarily focus on single molecules, with limited exploration of pretraining for reactions involving multiple molecules. In this paper, we propose ReactionT5, a novel model that leverages pretraining on the Open Reaction Database (ORD), a publicly available large-scale resource. We further fine-tune this model for yield prediction and product prediction tasks, demonstrating its impressive performance even with limited fine-tuning data compared to traditional models. The pre-trained ReactionT5 model is publicly accessible on the Hugging Face platform.

The automated analysis of chemical literature holds promise to accelerate discovery in fields such as material science and drug development. In particular, search capabilities for chemical structures and Markush structures (chemical structure templates) within patent documents are valuable, e.g., for prior-art search. Advancements have been made in the automatic extraction of chemical structures from text and images, yet the Markush structures remain largely unexplored due to their complex multi-modal nature. In this work, we present MarkushGrapher, a multi-modal approach for recognizing Markush structures in documents. Our method jointly encodes text, image, and layout information through a Vision-Text-Layout encoder and an Optical Chemical Structure Recognition vision encoder. These representations are merged and used to auto-regressively generate a sequential graph representation of the Markush structure along with a table defining its variable groups. To overcome the lack of real-world training data, we propose a synthetic data generation pipeline that produces a wide range of realistic Markush structures. Additionally, we present M2S, the first annotated benchmark of real-world Markush structures, to advance research on this challenging task. Extensive experiments demonstrate that our approach outperforms state-of-the-art chemistry-specific and general-purpose vision-language models in most evaluation settings. Code, models, and datasets will be available.

Scaling laws predict that the performance of large language models improves with increasing model size and data size. In practice, pre-training has been relying on massive web crawls, using almost all data sources publicly available on the internet so far. However, this pool of natural data does not grow at the same rate as the compute supply. Furthermore, the availability of high-quality texts is even more limited: data filtering pipelines often remove up to 99% of the initial web scrapes to achieve state-of-the-art. To address the "data wall" of pre-training scaling, our work explores ways to transform and recycle data discarded in existing filtering processes. We propose REWIRE, REcycling the Web with guIded REwrite, a method to enrich low-quality documents so that they could become useful for training. This in turn allows us to increase the representation of synthetic data in the final pre-training set. Experiments at 1B, 3B and 7B scales of the DCLM benchmark show that mixing high-quality raw texts and our rewritten texts lead to 1.0, 1.3 and 2.5 percentage points improvement respectively across 22 diverse tasks, compared to training on only filtered web data. Training on the raw-synthetic data mix is also more effective than having access to 2x web data. Through further analysis, we demonstrate that about 82% of the mixed in texts come from transforming lower-quality documents that would otherwise be discarded. REWIRE also outperforms related approaches of generating synthetic data, including Wikipedia-style paraphrasing, question-answer synthesizing and knowledge extraction. These results suggest that recycling web texts holds the potential for being a simple and effective approach for scaling pre-training data.

Although humans engaged in face-to-face conversation simultaneously communicate both verbally and non-verbally, methods for joint and unified synthesis of speech audio and co-speech 3D gesture motion from text are a new and emerging field. These technologies hold great promise for more human-like, efficient, expressive, and robust synthetic communication, but are currently held back by the lack of suitably large datasets, as existing methods are trained on parallel data from all constituent modalities. Inspired by student-teacher methods, we propose a straightforward solution to the data shortage, by simply synthesising additional training material. Specifically, we use unimodal synthesis models trained on large datasets to create multimodal (but synthetic) parallel training data, and then pre-train a joint synthesis model on that material. In addition, we propose a new synthesis architecture that adds better and more controllable prosody modelling to the state-of-the-art method in the field. Our results confirm that pre-training on large amounts of synthetic data improves the quality of both the speech and the motion synthesised by the multimodal model, with the proposed architecture yielding further benefits when pre-trained on the synthetic data. See https://shivammehta25.github.io/MAGI/ for example output.

Inspired by the principle of deliberate practice in human learning, we propose Deliberate Practice for Synthetic Data Generation (DP), a novel framework that improves sample efficiency through dynamic synthetic data generation. Prior work has shown that scaling synthetic data is inherently challenging, as naively adding new data leads to diminishing returns. To address this, pruning has been identified as a key mechanism for improving scaling, enabling models to focus on the most informative synthetic samples. Rather than generating a large dataset and pruning it afterward, DP efficiently approximates the direct generation of informative samples. We theoretically show how training on challenging, informative examples improves scaling laws and empirically validate that DP achieves better scaling performance with significantly fewer training samples and iterations. On ImageNet-100, DP generates 3.4x fewer samples and requires six times fewer iterations, while on ImageNet-1k, it generates 8x fewer samples with a 30 percent reduction in iterations, all while achieving superior performance compared to prior work.

Distilling knowledge from a large teacher model to a lightweight one is a widely successful approach for generating compact, powerful models in the semi-supervised learning setting where a limited amount of labeled data is available. In large-scale applications, however, the teacher tends to provide a large number of incorrect soft-labels that impairs student performance. The sheer size of the teacher additionally constrains the number of soft-labels that can be queried due to prohibitive computational and/or financial costs. The difficulty in achieving simultaneous efficiency (i.e., minimizing soft-label queries) and robustness (i.e., avoiding student inaccuracies due to incorrect labels) hurts the widespread application of knowledge distillation to many modern tasks. In this paper, we present a parameter-free approach with provable guarantees to query the soft-labels of points that are simultaneously informative and correctly labeled by the teacher. At the core of our work lies a game-theoretic formulation that explicitly considers the inherent trade-off between the informativeness and correctness of input instances. We establish bounds on the expected performance of our approach that hold even in worst-case distillation instances. We present empirical evaluations on popular benchmarks that demonstrate the improved distillation performance enabled by our work relative to that of state-of-the-art active learning and active distillation methods.

Formal methods is pivotal for verifying the reliability of critical systems through rigorous mathematical proofs. However, its adoption is hindered by labor-intensive manual proofs and the expertise required to use theorem provers. Recent advancements in large language models (LLMs) offer new opportunities for automated theorem proving. Two promising approaches are generating tactics step by step and generating a whole proof directly with an LLM. However, existing work makes no attempt to combine the two approaches. In this work, we introduce HybridProver, a dual-model proof synthesis framework that combines tactic-based generation and whole-proof synthesis to harness the benefits of both approaches. HybridProver generates whole proof candidates for evaluation directly, then extracts proof sketches from those candidates. It then uses a tactic-based generation model that integrates automated tools to complete the sketches via stepwise refinement. We implement HybridProver for the Isabelle theorem prover and fine-tune LLMs on our optimized Isabelle datasets. Evaluation on the miniF2F dataset illustrates HybridProver's effectiveness. We achieve a 59.4% success rate on miniF2F, where the previous SOTA is 56.1%. Our ablation studies show that this SOTA result is attributable to combining whole-proof and tactic-based generation. Additionally, we show how the dataset quality, training parameters, and sampling diversity affect the final result during automated theorem proving with LLMs. All of our code, datasets, and LLMs are open source.

While large language models (LLMs) with Chain-of-Thought (CoT) reasoning excel in mathematics and coding, their potential for systematic reasoning in chemistry, a domain demanding rigorous structural analysis for real-world tasks like drug design and reaction engineering, remains untapped. Current benchmarks focus on simple knowledge retrieval, neglecting step-by-step reasoning required for complex tasks such as molecular optimization and reaction prediction. To address this, we introduce ChemCoTBench, a reasoning framework that bridges molecular structure understanding with arithmetic-inspired operations, including addition, deletion, and substitution, to formalize chemical problem-solving into transparent, step-by-step workflows. By treating molecular transformations as modular "chemical operations", the framework enables slow-thinking reasoning, mirroring the logic of mathematical proofs while grounding solutions in real-world chemical constraints. We evaluate models on two high-impact tasks: Molecular Property Optimization and Chemical Reaction Prediction. These tasks mirror real-world challenges while providing structured evaluability. By providing annotated datasets, a reasoning taxonomy, and baseline evaluations, ChemCoTBench bridges the gap between abstract reasoning methods and practical chemical discovery, establishing a foundation for advancing LLMs as tools for AI-driven scientific innovation.

For a full-stack web or app development, it requires a software firm or more specifically a team of experienced developers to contribute a large portion of their time and resources to design the website and then convert it to code. As a result, the efficiency of the development team is significantly reduced when it comes to converting UI wireframes and database schemas into an actual working system. It would save valuable resources and fasten the overall workflow if the clients or developers can automate this process of converting the pre-made full-stack website design to get a partially working if not fully working code. In this paper, we present a novel approach of generating the skeleton code from sketched images using Deep Learning and Computer Vision approaches. The dataset for training are first-hand sketched images of low fidelity wireframes, database schemas and class diagrams. The approach consists of three parts. First, the front-end or UI elements detection and extraction from custom-made UI wireframes. Second, individual database table creation from schema designs and lastly, creating a class file from class diagrams.

We present MixtureVitae, an open-access pretraining corpus built to minimize legal risk while providing strong model performance. MixtureVitae follows a risk-mitigated sourcing strategy that combines public-domain and permissively licensed text (e.g., CC-BY/Apache) with carefully justified low-risk additions (e.g., government works and EU TDM-eligible sources), alongside targeted instruction, reasoning and synthetic data with documented provenance. We detail a transparent, multi-stage pipeline for license-aware filtering, safety and quality screening, and domain-aware mixing, and we release the dataset and curation recipes to support reproducible research. In controlled experiments using the open-sci-ref training protocol (fixed architectures at 130M/400M/1.3B/1.7B parameters; training budgets of 50B and 300B tokens), models trained on MixtureVitae consistently outperform other permissive datasets across a suite of standard benchmarks, and at the 1.7B/300B setting they surpass FineWeb-Edu and approach DCLM in the later stages of training. Performance is particularly strong on math/code and competitive on QA tasks. These results demonstrate that permissive-first, risk-mitigated data provides a practical and legally mitigated foundation for training capable LLMs, reducing reliance on indiscriminate web scraping without sacrificing competitiveness. Code: https://github.com/ontocord/mixturevitae

We introduce the Unity Perception package which aims to simplify and accelerate the process of generating synthetic datasets for computer vision tasks by offering an easy-to-use and highly customizable toolset. This open-source package extends the Unity Editor and engine components to generate perfectly annotated examples for several common computer vision tasks. Additionally, it offers an extensible Randomization framework that lets the user quickly construct and configure randomized simulation parameters in order to introduce variation into the generated datasets. We provide an overview of the provided tools and how they work, and demonstrate the value of the generated synthetic datasets by training a 2D object detection model. The model trained with mostly synthetic data outperforms the model trained using only real data.

Existing work implementing comparative reconstruction of ancestral languages (proto-languages) has usually required full supervision. However, historical reconstruction models are only of practical value if they can be trained with a limited amount of labeled data. We propose a semisupervised historical reconstruction task in which the model is trained on only a small amount of labeled data (cognate sets with proto-forms) and a large amount of unlabeled data (cognate sets without proto-forms). We propose a neural architecture for comparative reconstruction (DPD-BiReconstructor) incorporating an essential insight from linguists' comparative method: that reconstructed words should not only be reconstructable from their daughter words, but also deterministically transformable back into their daughter words. We show that this architecture is able to leverage unlabeled cognate sets to outperform strong semisupervised baselines on this novel task.

Generative models have demonstrated substantial promise in Natural Language Processing (NLP) and have found application in designing molecules, as seen in General Pretrained Transformer (GPT) models. In our efforts to develop such a tool for exploring the organic chemical space in search of potentially electro-active compounds, we present "LLamol", a single novel generative transformer model based on the LLama 2 architecture, which was trained on a 13M superset of organic compounds drawn from diverse public sources. To allow for a maximum flexibility in usage and robustness in view of potentially incomplete data, we introduce "Stochastic Context Learning" as a new training procedure. We demonstrate that the resulting model adeptly handles single- and multi-conditional organic molecule generation with up to four conditions, yet more are possible. The model generates valid molecular structures in SMILES notation while flexibly incorporating three numerical and/or one token sequence into the generative process, just as requested. The generated compounds are very satisfactory in all scenarios tested. In detail, we showcase the model's capability to utilize token sequences for conditioning, either individually or in combination with numerical properties, making LLamol a potent tool for de novo molecule design, easily expandable with new properties.

Model collapse in synthetic data indicates that iterative training on self-generated data leads to a gradual decline in performance. With the proliferation of AI models, synthetic data will fundamentally reshape the web data ecosystem. Future GPT-{n} models will inevitably be trained on a blend of synthetic and human-produced data. In this paper, we focus on two questions: what is the impact of synthetic data on language model training, and how to synthesize data without model collapse? We first pre-train language models across different proportions of synthetic data, revealing a negative correlation between the proportion of synthetic data and model performance. We further conduct statistical analysis on synthetic data to uncover distributional shift phenomenon and over-concentration of n-gram features. Inspired by the above findings, we propose token editing on human-produced data to obtain semi-synthetic data. As a proof of concept, we theoretically demonstrate that token-level editing can prevent model collapse, as the test error is constrained by a finite upper bound. We conduct extensive experiments on pre-training from scratch, continual pre-training, and supervised fine-tuning. The results validate our theoretical proof that token-level editing improves data quality and enhances model performance.

Large language models (LLMs) are versatile and can address many tasks, but for computational efficiency, it is often desirable to distill their capabilities into smaller student models. One way to do this for classification tasks is via dataset synthesis, which can be accomplished by generating examples of each label from the LLM. Prior approaches to synthesis use few-shot prompting, which relies on the LLM's parametric knowledge to generate usable examples. However, this leads to issues of repetition, bias towards popular entities, and stylistic differences from human text. In this work, we propose Synthesize by Retrieval and Refinement (SynthesizRR), which uses retrieval augmentation to introduce variety into the dataset synthesis process: as retrieved passages vary, the LLM is "seeded" with different content to generate its examples. We empirically study the synthesis of six datasets, covering topic classification, sentiment analysis, tone detection, and humor, requiring complex synthesis strategies. We find SynthesizRR greatly improves lexical and semantic diversity, similarity to human-written text, and distillation performance, when compared to standard 32-shot prompting and six baseline approaches.

Large language models (LLMs) are proficient in capturing factual knowledge across various domains. However, refining their capabilities on previously seen knowledge or integrating new knowledge from external sources remains a significant challenge. In this work, we propose a novel synthetic knowledge ingestion method called Ski, which leverages fine-grained synthesis, interleaved generation, and assemble augmentation strategies to construct high-quality data representations from raw knowledge sources. We then integrate Ski and its variations with three knowledge injection techniques: Retrieval Augmented Generation (RAG), Supervised Fine-tuning (SFT), and Continual Pre-training (CPT) to inject and refine knowledge in language models. Extensive empirical experiments are conducted on various question-answering tasks spanning finance, biomedicine, and open-generation domains to demonstrate that Ski significantly outperforms baseline methods by facilitating effective knowledge injection. We believe that our work is an important step towards enhancing the factual accuracy of LLM outputs by refining knowledge representation and injection capabilities.

Recent improvements in synthetic data generation make it possible to produce images that are highly photorealistic and indistinguishable from real ones. Furthermore, synthetic generation pipelines have the potential to generate an unlimited number of images. The combination of high photorealism and scale turn the synthetic data into a promising candidate for potentially improving various machine learning (ML) pipelines. Thus far, a large body of research in this field has focused on using synthetic images for training, by augmenting and enlarging training data. In contrast to using synthetic data for training, in this work we explore whether synthetic data can be beneficial for model selection. Considering the task of image classification, we demonstrate that when data is scarce, synthetic data can be used to replace the held out validation set, thus allowing to train on a larger dataset.

Recent smaller language models such Phi-3.5 and Phi-4 rely on synthetic data generated using larger Language models. Questions remain about leveraging synthetic data for other use cases, such as adapting LLMs to specific domains. A key limitation of synthetic data is low diversity, which negatively impacts its downstream applicability for improving other models. To address this, we propose MetaSynth, a method for generating synthetic data that enhances diversity through meta-prompting, where a language model orchestrates multiple "expert" LLM agents to collaboratively generate data. Using only 25 million tokens of synthetic data generated with MetaSynth, we successfully adapt a well-trained LLM (Mistral-7B-v0.3) to two specialized domains-Finance and Biomedicine-without compromising the capabilities of the resulting model in general tasks. In addition, we evaluate the diversity of our synthetic data using seven automated metrics, and find that it approaches the diversity of LLM pre-training corpora. Continually pre-training Mistral-7B-v0.3 with MetaSynth notably outperforms the base LLM, showing improvements of up to 4.08% in Finance and 13.75% in Biomedicine. The same model shows degraded performance when trained on data generated using a template prompt, even when the template includes prior generations and varying In-Context exemplars of real data. Our findings suggest that a few million tokens of diverse synthetic data without mixing any real data, is sufficient for effective domain adaptation when using MetaSynth.

Generative text-to-image models enable us to synthesize unlimited amounts of images in a controllable manner, spurring many recent efforts to train vision models with synthetic data. However, every synthetic image ultimately originates from the upstream data used to train the generator. What additional value does the intermediate generator provide over directly training on relevant parts of the upstream data? Grounding this question in the setting of image classification,a we compare finetuning on task-relevant, targeted synthetic data generated by Stable Diffusion -- a generative model trained on the LAION-2B dataset -- against finetuning on targeted real images retrieved directly from LAION-2B. We show that while synthetic data can benefit some downstream tasks, it is universally matched or outperformed by real data from our simple retrieval baseline. Our analysis suggests that this underperformance is partially due to generator artifacts and inaccurate task-relevant visual details in the synthetic images. Overall, we argue that retrieval is a critical baseline to consider when training with synthetic data -- a baseline that current methods do not yet surpass. We release code, data, and models at https://github.com/scottgeng00/unmet-promise.

The use of synthetic data has played a critical role in recent state-of-art breakthroughs. However, overly relying on a single oracle teacher model to generate data has been shown to lead to model collapse and invite propagation of biases. These limitations are particularly evident in multilingual settings, where the absence of a universally effective teacher model that excels across all languages presents significant challenges. In this work, we address these extreme difference by introducing "multilingual arbitrage", which capitalizes on performance variations between multiple models for a given language. To do so, we strategically route samples through a diverse pool of models, each with unique strengths in different languages. Across exhaustive experiments on state-of-art models, our work suggests that arbitrage techniques allow for spectacular gains in performance that far outperform relying on a single teacher. In particular, compared to the best single teacher, we observe gains of up to 56.5% improvement in win rates averaged across all languages when switching to multilingual arbitrage. We observe the most significant gains for the least resourced languages in our pool.

The sparsity of labelled data is an obstacle to the development of Relation Extraction models and the completion of databases in various biomedical areas. While being of high interest in drug-discovery, the natural-products literature, reporting the identification of potential bioactive compounds from organisms, is a concrete example of such an overlooked topic. To mark the start of this new task, we created the first curated evaluation dataset and extracted literature items from the LOTUS database to build training sets. To this end, we developed a new sampler inspired by diversity metrics in ecology, named Greedy Maximum Entropy sampler, or GME-sampler (https://github.com/idiap/gme-sampler). The strategic optimization of both balance and diversity of the selected items in the evaluation set is important given the resource-intensive nature of manual curation. After quantifying the noise in the training set, in the form of discrepancies between the input abstracts text and the expected output labels, we explored different strategies accordingly. Framing the task as an end-to-end Relation Extraction, we evaluated the performance of standard fine-tuning as a generative task and few-shot learning with open Large Language Models (LLaMA 7B-65B). In addition to their evaluation in few-shot settings, we explore the potential of open Large Language Models (Vicuna-13B) as synthetic data generator and propose a new workflow for this purpose. All evaluated models exhibited substantial improvements when fine-tuned on synthetic abstracts rather than the original noisy data. We provide our best performing (f1-score=59.0) BioGPT-Large model for end-to-end RE of natural-products relationships along with all the generated synthetic data and the evaluation dataset. See more details at https://github.com/idiap/abroad-re.

In this work, we address the real-world, challenging task of out-of-context misinformation detection, where a real image is paired with an incorrect caption for creating fake news. Existing approaches for this task assume the availability of large amounts of labeled data, which is often impractical in real-world, since it requires extensive manual intervention and domain expertise. In contrast, since obtaining a large corpus of unlabeled image-text pairs is much easier, here, we propose a semi-supervised protocol, where the model has access to a limited number of labeled image-text pairs and a large corpus of unlabeled pairs. Additionally, the occurrence of fake news being much lesser compared to the real ones, the datasets tend to be highly imbalanced, thus making the task even more challenging. Towards this goal, we propose a novel framework, Consensus from Vision-Language Models (CoVLM), which generates robust pseudo-labels for unlabeled pairs using thresholds derived from the labeled data. This approach can automatically determine the right threshold parameters of the model for selecting the confident pseudo-labels. Experimental results on benchmark datasets across challenging conditions and comparisons with state-of-the-art approaches demonstrate the effectiveness of our framework.

Large pretrained models can be used as annotators, helping replace or augment crowdworkers and enabling distilling generalist models into smaller specialist models. Unfortunately, this comes at a cost: employing top-of-the-line models often requires paying thousands of dollars for API calls, while the resulting datasets are static and challenging to audit. To address these challenges, we propose a simple alternative: rather than directly querying labels from pretrained models, we task models to generate programs that can produce labels. These programs can be stored and applied locally, re-used and extended, and cost orders of magnitude less. Our system, Alchemist, obtains comparable to or better performance than large language model-based annotation in a range of tasks for a fraction of the cost: on average, improvements amount to a 12.9% enhancement while the total labeling costs across all datasets are reduced by a factor of approximately 500x.

The automatic analysis of chemical literature has immense potential to accelerate the discovery of new materials and drugs. Much of the critical information in patent documents and scientific articles is contained in figures, depicting the molecule structures. However, automatically parsing the exact chemical structure is a formidable challenge, due to the amount of detailed information, the diversity of drawing styles, and the need for training data. In this work, we introduce MolGrapher to recognize chemical structures visually. First, a deep keypoint detector detects the atoms. Second, we treat all candidate atoms and bonds as nodes and put them in a graph. This construct allows a natural graph representation of the molecule. Last, we classify atom and bond nodes in the graph with a Graph Neural Network. To address the lack of real training data, we propose a synthetic data generation pipeline producing diverse and realistic results. In addition, we introduce a large-scale benchmark of annotated real molecule images, USPTO-30K, to spur research on this critical topic. Extensive experiments on five datasets show that our approach significantly outperforms classical and learning-based methods in most settings. Code, models, and datasets are available.

The pursuit of diverse, complex, and large-scale instruction data is crucial for automatically aligning large language models (LLMs). While there are methods capable of generating synthetic instructions at scale, they either suffer from limited grounding sources, leading to a narrow distribution, or rely on trivial extensions that fail to produce meaningful trajectories in terms of complexity. In contrast, instructions that benefit efficient alignment are typically crafted with cognitive insights and grounded in real-world use cases. In this paper, we synthesize such instructions using attributed grounding, which involves 1) a top-down attribution process that grounds a selective set of real instructions to situated users, and 2) a bottom-up synthesis process that leverages web documents to first generate a situation, then a meaningful instruction. This framework allows us to harvest diverse and complex instructions at scale, utilizing the vast range of web documents. Specifically, we construct a dataset of 1 million instructions, called SynthQuestions, and demonstrate that models trained on it achieve leading performance on several common benchmarks, with improvements that continually scale with more web corpora. Data, models and codes will be available at https://github.com/Ignoramus0817/SynthQuestions.

The neural semi-Markov Conditional Random Field (semi-CRF) framework has demonstrated promise for event-based piano transcription. In this framework, all events (notes or pedals) are represented as closed time intervals tied to specific event types. The neural semi-CRF approach requires an interval scoring matrix that assigns a score for every candidate interval. However, designing an efficient and expressive architecture for scoring intervals is not trivial. This paper introduces a simple method for scoring intervals using scaled inner product operations that resemble how attention scoring is done in transformers. We show theoretically that, due to the special structure from encoding the non-overlapping intervals, under a mild condition, the inner product operations are expressive enough to represent an ideal scoring matrix that can yield the correct transcription result. We then demonstrate that an encoder-only structured non-hierarchical transformer backbone, operating only on a low-time-resolution feature map, is capable of transcribing piano notes and pedals with high accuracy and time precision. The experiment shows that our approach achieves the new state-of-the-art performance across all subtasks in terms of the F1 measure on the Maestro dataset.

Recent advances in large language model (LLM) training have highlighted the need for diverse, high-quality instruction data. Recently, many works are exploring synthetic data generation using LLMs. However, they primarily focus on prompt engineering with standard supervised instruction-finetuned models, which contains a fundamental limitation: these models are optimized for general question-answering/problem-solving rather than data generation. We propose a paradigm shift named NOMAD by investigating how to specifically train models for data generation, demonstrating that this task differs significantly from training a classical LM. We identify two key factors: no-prompt-masked training and proper training set size selection. Our method, NOMAD, shows substantial improvements over baselines, achieving >4\% gains in TriviaQA and >2\% in GSM8K with limited training data. Finally, we offer new insights by interpreting synthetic data through the lenses of "relevance" and "novelty".

This report overviews our ongoing work in enriching chain-of-thoughts datasets requiring arithmetical reasoning with the integration of non-parametric components, such as a calculator. We conduct an analysis of prominent relevant datasets such as GSM8K, Ape210K, AQuA-RAT, and MathQA and propose a machine-processable HTML-like format specifically tailored for working with semi-structured chains. By converting the datasets into this unified format, we enable the effective integration of large language models and symbolic systems, empowering them to tackle arithmetical reasoning tasks more efficiently.

Visual grouping -- operationalized via instance segmentation, visual grounding, and object detection -- underpins applications from robotic perception to photo editing. Large annotated datasets are costly, biased in coverage, and hard to scale. Synthetic data are promising but often lack flexibility, accuracy, and compositional diversity. We present SOS, a simple and scalable data synthesis pipeline based on an object-centric composition strategy. It pastes high-quality synthetic object segments into new images using structured layout priors and generative relighting, producing accurate and diverse masks, boxes, and referring expressions. Models trained on 100000 synthetic images from SOS outperform those trained on larger real-image datasets such as GRIT (20M) and V3Det (200K) on detection and grounding tasks, achieving +10.9 AP on LVIS detection and +8.4 N_{Acc} on gRefCOCO grounding. SOS enables controllable dataset construction and improves generalization in both low-data and closed-vocabulary settings. Augmenting LVIS and COCO with synthetic object segments yields strong performance across real-data scales and even larger gains under extremely limited real data (for example, +3.83 AP_{rare} on LVIS instance segmentation and +6.59 AP with a 1 percent COCO setup). This controllability also supports targeted data generation for challenging intra-class referring in visual grounding.

We release the Nemotron-4 340B model family, including Nemotron-4-340B-Base, Nemotron-4-340B-Instruct, and Nemotron-4-340B-Reward. Our models are open access under the NVIDIA Open Model License Agreement, a permissive model license that allows distribution, modification, and use of the models and its outputs. These models perform competitively to open access models on a wide range of evaluation benchmarks, and were sized to fit on a single DGX H100 with 8 GPUs when deployed in FP8 precision. We believe that the community can benefit from these models in various research studies and commercial applications, especially for generating synthetic data to train smaller language models. Notably, over 98% of data used in our model alignment process is synthetically generated, showcasing the effectiveness of these models in generating synthetic data. To further support open research and facilitate model development, we are also open-sourcing the synthetic data generation pipeline used in our model alignment process.

Retrosynthesis planning poses a formidable challenge in the organic chemical industry, particularly in pharmaceuticals. Single-step retrosynthesis prediction, a crucial step in the planning process, has witnessed a surge in interest in recent years due to advancements in AI for science. Various deep learning-based methods have been proposed for this task in recent years, incorporating diverse levels of additional chemical knowledge dependency. This paper introduces UAlign, a template-free graph-to-sequence pipeline for retrosynthesis prediction. By combining graph neural networks and Transformers, our method can more effectively leverage the inherent graph structure of molecules. Based on the fact that the majority of molecule structures remain unchanged during a chemical reaction, we propose a simple yet effective SMILES alignment technique to facilitate the reuse of unchanged structures for reactant generation. Extensive experiments show that our method substantially outperforms state-of-the-art template-free and semi-template-based approaches. Importantly, Our template-free method achieves effectiveness comparable to, or even surpasses, established powerful template-based methods. Scientific contribution: We present a novel graph-to-sequence template-free retrosynthesis prediction pipeline that overcomes the limitations of Transformer-based methods in molecular representation learning and insufficient utilization of chemical information. We propose an unsupervised learning mechanism for establishing product-atom correspondence with reactant SMILES tokens, achieving even better results than supervised SMILES alignment methods. Extensive experiments demonstrate that UAlign significantly outperforms state-of-the-art template-free methods and rivals or surpasses template-based approaches, with up to 5\% (top-5) and 5.4\% (top-10) increased accuracy over the strongest baseline.

In this paper, we explore the utility of Translationese as synthetic data created using machine translation for pre-training language models (LMs). Pre-training requires vast amounts of monolingual data, which is mostly unavailable for languages other than English. Recently, there has been a growing interest in using synthetic data to address this data scarcity. We take the case of English and Indic languages and translate web-crawled monolingual documents (clean) into the target language. Then, we train language models containing 28M and 85M parameters on this translationese data (synthetic). We show that their performance on downstream natural language understanding and generative tasks is only 3.56% poorer on NLU tasks and 1.51% on NLG tasks than LMs pre-trained on clean data. Further, we propose the use of lightweight TinyLMs pre-trained on clean data to filter synthetic data efficiently which significantly improves the performance of our models. We also find that LMs trained on synthetic data strongly benefit from extended pretraining on a tiny fraction (10%) of clean data. We release the data we collected and created as a part of this work, IndicMonoDoc, the largest collection of monolingual document-level corpora, which we hope will help bridge the gap between English and non-English performance for large language models.

In the context of pretraining of Large Language Models (LLMs), synthetic data has emerged as an alternative for generating high-quality pretraining data at scale. This is particularly beneficial in low-resource language settings where the benefits of recent LLMs have been unevenly distributed across languages. In this work, we present a systematic study on the generation and evaluation of synthetic multilingual pretraining data for Indic languages, where we construct a large-scale synthetic dataset BhashaKritika, comprising 540B tokens using 5 different techniques for 10 languages. We explore the impact of grounding generation in documents, personas, and topics. We analyze how language choice, both in the prompt instructions and document grounding, affects data quality, and we compare translations of English content with native generation in Indic languages. To support scalable and language-sensitive evaluation, we introduce a modular quality evaluation pipeline that integrates script and language detection, metadata consistency checks, n-gram repetition analysis, and perplexity-based filtering using KenLM models. Our framework enables robust quality control across diverse scripts and linguistic contexts. Empirical results through model runs reveal key trade-offs in generation strategies and highlight best practices for constructing effective multilingual corpora.

This research explores the integration of large language models (LLMs) into scientific data assimilation, focusing on combustion science as a case study. Leveraging foundational models integrated with Retrieval-Augmented Generation (RAG) framework, the study introduces an approach to process diverse combustion research data, spanning experimental studies, simulations, and literature. The multifaceted nature of combustion research emphasizes the critical role of knowledge processing in navigating and extracting valuable information from a vast and diverse pool of sources. The developed approach minimizes computational and economic expenses while optimizing data privacy and accuracy. It incorporates prompt engineering and offline open-source LLMs, offering user autonomy in selecting base models. The study provides a thorough examination of text segmentation strategies, conducts comparative studies between LLMs, and explores various optimized prompts to demonstrate the effectiveness of the framework. By incorporating an external database, the framework outperforms a conventional LLM in generating accurate responses and constructing robust arguments. Additionally, the study delves into the investigation of optimized prompt templates for the purpose of efficient extraction of scientific literature. The research addresses concerns related to hallucinations and false research articles by introducing a custom workflow developed with a detection algorithm to filter out inaccuracies. Despite identified areas for improvement, the framework consistently delivers accurate domain-specific responses with minimal human oversight. The prompt-agnostic approach introduced holds promise for future deliberations. The study underscores the significance of integrating LLMs and knowledge processing techniques in scientific research, providing a foundation for advancements in data assimilation and utilization.

Most of the current supervised automatic music transcription (AMT) models lack the ability to generalize. This means that they have trouble transcribing real-world music recordings from diverse musical genres that are not presented in the labelled training data. In this paper, we propose a semi-supervised framework, ReconVAT, which solves this issue by leveraging the huge amount of available unlabelled music recordings. The proposed ReconVAT uses reconstruction loss and virtual adversarial training. When combined with existing U-net models for AMT, ReconVAT achieves competitive results on common benchmark datasets such as MAPS and MusicNet. For example, in the few-shot setting for the string part version of MusicNet, ReconVAT achieves F1-scores of 61.0% and 41.6% for the note-wise and note-with-offset-wise metrics respectively, which translates into an improvement of 22.2% and 62.5% compared to the supervised baseline model. Our proposed framework also demonstrates the potential of continual learning on new data, which could be useful in real-world applications whereby new data is constantly available.

Molecule-text modeling, which aims to facilitate molecule-relevant tasks with a textual interface and textual knowledge, is an emerging research direction. Beyond single molecules, studying reaction-text modeling holds promise for helping the synthesis of new materials and drugs. However, previous works mostly neglect reaction-text modeling: they primarily focus on modeling individual molecule-text pairs or learning chemical reactions without texts in context. Additionally, one key task of reaction-text modeling -- experimental procedure prediction -- is less explored due to the absence of an open-source dataset. The task is to predict step-by-step actions of conducting chemical experiments and is crucial to automating chemical synthesis. To resolve the challenges above, we propose a new pretraining method, ReactXT, for reaction-text modeling, and a new dataset, OpenExp, for experimental procedure prediction. Specifically, ReactXT features three types of input contexts to incrementally pretrain LMs. Each of the three input contexts corresponds to a pretraining task to improve the text-based understanding of either reactions or single molecules. ReactXT demonstrates consistent improvements in experimental procedure prediction and molecule captioning and offers competitive results in retrosynthesis. Our code is available at https://github.com/syr-cn/ReactXT.

We investigate the use of randomly generated data for the sake of pre-training a model. We justify this approach theoretically from the perspective of algorithmic complexity, building on recent research that shows that sequence models can be trained to approximate Solomonoff induction. We derive similar, but complementary theoretical results. We show empirically that synthetically generated data can be used to pre-train a model before the data is seen. We replicate earlier results that models trained this way show zero-shot in-context learning across a variety of datasets, and that this performance improves with scale. We extend earlier results to real-world data, and show that finetuning a model after pre-training offers faster convergence and better generalization.

Recent advancements in large language models (LLMs) have allowed the augmentation of information retrieval (IR) pipelines with synthetic data in various ways. Yet, the main training paradigm remains: contrastive learning with binary relevance labels and the InfoNCE loss, where one positive document is compared against one or more negatives. This objective treats all documents that are not explicitly annotated as relevant on an equally negative footing, regardless of their actual degree of relevance, thus (a) missing subtle nuances that are useful for ranking and (b) being susceptible to annotation noise. To overcome this limitation, in this work we forgo real training documents and annotations altogether and use open-source LLMs to directly generate synthetic documents that answer real user queries according to several different levels of relevance. This fully synthetic ranking context of graduated relevance, together with an appropriate list-wise loss (Wasserstein distance), enables us to train dense retrievers in a way that better captures the ranking task. Experiments on various IR datasets show that our proposed approach outperforms conventional training with InfoNCE by a large margin. Without using any real documents for training, our dense retriever significantly outperforms the same retriever trained through self-supervision. More importantly, it matches the performance of the same retriever trained on real, labeled training documents of the same dataset, while being more robust to distribution shift and clearly outperforming it when evaluated zero-shot on the BEIR dataset collection.

The recent success of large foundation models in artificial intelligence has prompted the emergence of chemical pre-trained models. Despite the growing interest in large molecular pre-trained models that provide informative representations for downstream tasks, attempts for multimodal pre-training approaches on the molecule domain were limited. To address this, we present a novel multimodal molecular pre-trained model that incorporates the modalities of structure and biochemical properties, drawing inspiration from recent advances in multimodal learning techniques. Our proposed model pipeline of data handling and training objectives aligns the structure/property features in a common embedding space, which enables the model to regard bidirectional information between the molecules' structure and properties. These contributions emerge synergistic knowledge, allowing us to tackle both multimodal and unimodal downstream tasks through a single model. Through extensive experiments, we demonstrate that our model shows remarkable capabilities in solving various meaningful chemical challenges, including conditional molecule generation, property prediction, molecule classification, and reaction prediction.

Given a sample of size N, it is often useful to select a subsample of smaller size n<N to be used for statistical estimation or learning. Such a data selection step is useful to reduce the requirements of data labeling and the computational complexity of learning. We assume to be given N unlabeled samples {{boldsymbol x}_i}_{ile N}, and to be given access to a `surrogate model' that can predict labels y_i better than random guessing. Our goal is to select a subset of the samples, to be denoted by {{boldsymbol x}_i}_{iin G}, of size |G|=n<N. We then acquire labels for this set and we use them to train a model via regularized empirical risk minimization. By using a mixture of numerical experiments on real and synthetic data, and mathematical derivations under low- and high- dimensional asymptotics, we show that: (i)~Data selection can be very effective, in particular beating training on the full sample in some cases; (ii)~Certain popular choices in data selection methods (e.g. unbiased reweighted subsampling, or influence function-based subsampling) can be substantially suboptimal.

Extracting key information from scientific papers has the potential to help researchers work more efficiently and accelerate the pace of scientific progress. Over the last few years, research on Scientific Information Extraction (SciIE) witnessed the release of several new systems and benchmarks. However, existing paper-focused datasets mostly focus only on specific parts of a manuscript (e.g., abstracts) and are single-modality (i.e., text- or table-only), due to complex processing and expensive annotations. Moreover, core information can be present in either text or tables or across both. To close this gap in data availability and enable cross-modality IE, while alleviating labeling costs, we propose a semi-supervised pipeline for annotating entities in text, as well as entities and relations in tables, in an iterative procedure. Based on this pipeline, we release novel resources for the scientific community, including a high-quality benchmark, a large-scale corpus, and a semi-supervised annotation pipeline. We further report the performance of state-of-the-art IE models on the proposed benchmark dataset, as a baseline. Lastly, we explore the potential capability of large language models such as ChatGPT for the current task. Our new dataset, results, and analysis validate the effectiveness and efficiency of our semi-supervised pipeline, and we discuss its remaining limitations.

Many information retrieval tasks require large labeled datasets for fine-tuning. However, such datasets are often unavailable, and their utility for real-world applications can diminish quickly due to domain shifts. To address this challenge, we develop and motivate a method for using large language models (LLMs) to generate large numbers of synthetic queries cheaply. The method begins by generating a small number of synthetic queries using an expensive LLM. After that, a much less expensive one is used to create large numbers of synthetic queries, which are used to fine-tune a family of reranker models. These rerankers are then distilled into a single efficient retriever for use in the target domain. We show that this technique boosts zero-shot accuracy in long-tail domains, even where only 2K synthetic queries are used for fine-tuning, and that it achieves substantially lower latency than standard reranking methods. We make our end-to-end approach, including our synthetic datasets and replication code, publicly available on Github: https://github.com/primeqa/primeqa.

Cluster analysis relies on effective benchmarks for evaluating and comparing different algorithms. Simulation studies on synthetic data are popular because important features of the data sets, such as the overlap between clusters, or the variation in cluster shapes, can be effectively varied. Unfortunately, creating evaluation scenarios is often laborious, as practitioners must translate higher-level scenario descriptions like "clusters with very different shapes" into lower-level geometric parameters such as cluster centers, covariance matrices, etc. To make benchmarks more convenient and informative, we propose synthetic data generation based on direct specification of high-level scenarios, either through verbal descriptions or high-level geometric parameters. Our open-source Python package repliclust implements this workflow, making it easy to set up interpretable and reproducible benchmarks for cluster analysis. A demo of data generation from verbal inputs is available at https://demo.repliclust.org.

Synthetic data generation has become an increasingly popular way of training models without the need for large, manually labeled datasets. For tasks like text embedding, synthetic data offers diverse and scalable training examples, significantly reducing the cost of human annotation. However, most current approaches rely heavily on proprietary models like GPT-4, which are expensive and inefficient for generating large-scale embedding data. In this paper, we introduce SPEED, a framework that aligns open-source small models (8B) to efficiently generate large-scale synthetic embedding data. Through supervised fine-tuning, preference optimization, and self-improvement, SPEED enables small open-source models to produce high-quality data. Remarkably, SPEED uses only less than 1/10 of the GPT API calls, outperforming the state-of-the-art embedding model E5_mistral when both are trained solely on their synthetic data. Using this efficient generator, we conduct a comprehensive study on how various factors within the alignment pipeline impact data quality and reveal the scaling law for synthetic embedding data.

Formal proofs are challenging to write even for experienced experts. Recent progress in Neural Theorem Proving (NTP) shows promise in expediting this process. However, the formal corpora available on the Internet are limited compared to the general text, posing a significant data scarcity challenge for NTP. To address this issue, this work proposes Alchemy, a general framework for data synthesis that constructs formal theorems through symbolic mutation. Specifically, for each candidate theorem in Mathlib, we identify all invocable theorems that can be used to rewrite or apply to it. Subsequently, we mutate the candidate theorem by replacing the corresponding term in the statement with its equivalent form or antecedent. As a result, our method increases the number of theorems in Mathlib by an order of magnitude, from 110k to 6M. Furthermore, we perform continual pretraining and supervised finetuning on this augmented corpus for large language models. Experimental results demonstrate the effectiveness of our approach, achieving a 5% absolute performance improvement on Leandojo benchmark. Additionally, our synthetic data achieve a 2.5% absolute performance gain on the out-of-distribution miniF2F benchmark. To provide further insights, we conduct a comprehensive analysis of synthetic data composition and the training paradigm, offering valuable guidance for developing a strong theorem prover.

The efficient exploration of chemical space to design molecules with intended properties enables the accelerated discovery of drugs, materials, and catalysts, and is one of the most important outstanding challenges in chemistry. Encouraged by the recent surge in computer power and artificial intelligence development, many algorithms have been developed to tackle this problem. However, despite the emergence of many new approaches in recent years, comparatively little progress has been made in developing realistic benchmarks that reflect the complexity of molecular design for real-world applications. In this work, we develop a set of practical benchmark tasks relying on physical simulation of molecular systems mimicking real-life molecular design problems for materials, drugs, and chemical reactions. Additionally, we demonstrate the utility and ease of use of our new benchmark set by demonstrating how to compare the performance of several well-established families of algorithms. Surprisingly, we find that model performance can strongly depend on the benchmark domain. We believe that our benchmark suite will help move the field towards more realistic molecular design benchmarks, and move the development of inverse molecular design algorithms closer to designing molecules that solve existing problems in both academia and industry alike.

The surge of LLM studies makes synthesizing their findings challenging. Meta-analysis can uncover important trends across studies, but its use is limited by the time-consuming nature of manual data extraction. Our study presents a semi-automated approach for meta-analysis that accelerates data extraction using LLMs. It automatically identifies relevant arXiv papers, extracts experimental results and related attributes, and organizes them into a structured dataset. We conduct a comprehensive meta-analysis of frontier LLMs using an automatically extracted dataset, reducing the effort of paper surveying and data extraction by more than 93\% compared to manual approaches. We validate our dataset by showing that it reproduces key findings from a recent manual meta-analysis about Chain-of-Thought (CoT), and also uncovers new insights that go beyond it, showing for example that in-context examples benefit multimodal tasks but offer limited gains in mathematical tasks compared to CoT. Our automatically updatable dataset enables continuous tracking of target models by extracting evaluation studies as new data becomes available. Through our scientific artifacts and empirical analysis, we provide novel insights into LLMs while facilitating ongoing meta-analyses of their behavior.

Large language models (LLMs) often hallucinate and lack the ability to provide attribution for their generations. Semi-parametric LMs, such as kNN-LM, approach these limitations by refining the output of an LM for a given prompt using its nearest neighbor matches in a non-parametric data store. However, these models often exhibit slow inference speeds and produce non-fluent texts. In this paper, we introduce Nearest Neighbor Speculative Decoding (NEST), a novel semi-parametric language modeling approach that is capable of incorporating real-world text spans of arbitrary length into the LM generations and providing attribution to their sources. NEST performs token-level retrieval at each inference step to compute a semi-parametric mixture distribution and identify promising span continuations in a corpus. It then uses an approximate speculative decoding procedure that accepts a prefix of the retrieved span or generates a new token. NEST significantly enhances the generation quality and attribution rate of the base LM across a variety of knowledge-intensive tasks, surpassing the conventional kNN-LM method and performing competitively with in-context retrieval augmentation. In addition, NEST substantially improves the generation speed, achieving a 1.8x speedup in inference time when applied to Llama-2-Chat 70B.

Existing Text-to-SQL generators require the entire schema to be encoded with the user text. This is expensive or impractical for large databases with tens of thousands of columns. Standard dense retrieval techniques are inadequate for schema subsetting of a large structured database, where the correct semantics of retrieval demands that we rank sets of schema elements rather than individual elements. In response, we propose a two-stage process for effective coverage during retrieval. First, we instruct an LLM to hallucinate a minimal DB schema deemed adequate to answer the query. We use the hallucinated schema to retrieve a subset of the actual schema, by composing the results from multiple dense retrievals. Remarkably, hallucination x2013 generally considered a nuisance x2013 turns out to be actually useful as a bridging mechanism. Since no existing benchmarks exist for schema subsetting on large databases, we introduce three benchmarks. Two semi-synthetic datasets are derived from the union of schemas in two well-known datasets, SPIDER and BIRD, resulting in 4502 and 798 schema elements respectively. A real-life benchmark called SocialDB is sourced from an actual large data warehouse comprising 17844 schema elements. We show that our method1 leads to significantly higher recall than SOTA retrieval-based augmentation methods.

Synthetic data is becoming increasingly important for accelerating the development of language models, both large and small. Despite several successful use cases, researchers also raised concerns around model collapse and drawbacks of imitating other models. This discrepancy can be attributed to the fact that synthetic data varies in quality and diversity. Effective use of synthetic data usually requires significant human effort in curating the data. We focus on using synthetic data for post-training, specifically creating data by powerful models to teach a new skill or behavior to another model, we refer to this setting as Generative Teaching. We introduce AgentInstruct, an extensible agentic framework for automatically creating large amounts of diverse and high-quality synthetic data. AgentInstruct can create both the prompts and responses, using only raw data sources like text documents and code files as seeds. We demonstrate the utility of AgentInstruct by creating a post training dataset of 25M pairs to teach language models different skills, such as text editing, creative writing, tool usage, coding, reading comprehension, etc. The dataset can be used for instruction tuning of any base model. We post-train Mistral-7b with the data. When comparing the resulting model Orca-3 to Mistral-7b-Instruct (which uses the same base model), we observe significant improvements across many benchmarks. For example, 40% improvement on AGIEval, 19% improvement on MMLU, 54% improvement on GSM8K, 38% improvement on BBH and 45% improvement on AlpacaEval. Additionally, it consistently outperforms other models such as LLAMA-8B-instruct and GPT-3.5-turbo.

We present a generalizable novel view synthesis method which enables modifying the visual appearance of an observed scene so rendered views match a target weather or lighting condition without any scene specific training or access to reference views at the target condition. Our method is based on a pretrained generalizable transformer architecture and is fine-tuned on synthetically generated scenes under different appearance conditions. This allows for rendering novel views in a consistent manner for 3D scenes that were not included in the training set, along with the ability to (i) modify their appearance to match the target condition and (ii) smoothly interpolate between different conditions. Experiments on real and synthetic scenes show that our method is able to generate 3D consistent renderings while making realistic appearance changes, including qualitative and quantitative comparisons. Please refer to our project page for video results: https://ava-nvs.github.io/

Producing a reduced version of a source text, as in generic or focused summarization, inherently involves two distinct subtasks: deciding on targeted content and generating a coherent text conveying it. While some popular approaches address summarization as a single end-to-end task, prominent works support decomposed modeling for individual subtasks. Further, semi-automated text reduction is also very appealing, where users may identify targeted content while models would generate a corresponding coherent summary. In this paper, we focus on the second subtask, of generating coherent text given pre-selected content. Concretely, we formalize Controlled Text Reduction as a standalone task, whose input is a source text with marked spans of targeted content ("highlighting"). A model then needs to generate a coherent text that includes all and only the target information. We advocate the potential of such models, both for modular fully-automatic summarization, as well as for semi-automated human-in-the-loop use cases. Facilitating proper research, we crowdsource high-quality dev and test datasets for the task. Further, we automatically generate a larger "silver" training dataset from available summarization benchmarks, leveraging a pretrained summary-source alignment model. Finally, employing these datasets, we present a supervised baseline model, showing promising results and insightful analyses.

Motivation: The development of novel compounds targeting proteins of interest is one of the most important tasks in the pharmaceutical industry. Deep generative models have been applied to targeted molecular design and have shown promising results. Recently, target-specific molecule generation has been viewed as a translation between the protein language and the chemical language. However, such a model is limited by the availability of interacting protein-ligand pairs. On the other hand, large amounts of unlabeled protein sequences and chemical compounds are available and have been used to train language models that learn useful representations. In this study, we propose exploiting pretrained biochemical language models to initialize (i.e. warm start) targeted molecule generation models. We investigate two warm start strategies: (i) a one-stage strategy where the initialized model is trained on targeted molecule generation (ii) a two-stage strategy containing a pre-finetuning on molecular generation followed by target specific training. We also compare two decoding strategies to generate compounds: beam search and sampling. Results: The results show that the warm-started models perform better than a baseline model trained from scratch. The two proposed warm-start strategies achieve similar results to each other with respect to widely used metrics from benchmarks. However, docking evaluation of the generated compounds for a number of novel proteins suggests that the one-stage strategy generalizes better than the two-stage strategy. Additionally, we observe that beam search outperforms sampling in both docking evaluation and benchmark metrics for assessing compound quality. Availability and implementation: The source code is available at https://github.com/boun-tabi/biochemical-lms-for-drug-design and the materials are archived in Zenodo at https://doi.org/10.5281/zenodo.6832145

One paradigm for learning from few labeled examples while making best use of a large amount of unlabeled data is unsupervised pretraining followed by supervised fine-tuning. Although this paradigm uses unlabeled data in a task-agnostic way, in contrast to common approaches to semi-supervised learning for computer vision, we show that it is surprisingly effective for semi-supervised learning on ImageNet. A key ingredient of our approach is the use of big (deep and wide) networks during pretraining and fine-tuning. We find that, the fewer the labels, the more this approach (task-agnostic use of unlabeled data) benefits from a bigger network. After fine-tuning, the big network can be further improved and distilled into a much smaller one with little loss in classification accuracy by using the unlabeled examples for a second time, but in a task-specific way. The proposed semi-supervised learning algorithm can be summarized in three steps: unsupervised pretraining of a big ResNet model using SimCLRv2, supervised fine-tuning on a few labeled examples, and distillation with unlabeled examples for refining and transferring the task-specific knowledge. This procedure achieves 73.9% ImageNet top-1 accuracy with just 1% of the labels (le13 labeled images per class) using ResNet-50, a 10times improvement in label efficiency over the previous state-of-the-art. With 10% of labels, ResNet-50 trained with our method achieves 77.5% top-1 accuracy, outperforming standard supervised training with all of the labels.

We study the problem of extrapolative controlled generation, i.e., generating sequences with attribute values beyond the range seen in training. This task is of significant importance in automated design, especially drug discovery, where the goal is to design novel proteins that are better (e.g., more stable) than existing sequences. Thus, by definition, the target sequences and their attribute values are out of the training distribution, posing challenges to existing methods that aim to directly generate the target sequence. Instead, in this work, we propose Iterative Controlled Extrapolation (ICE) which iteratively makes local edits to a sequence to enable extrapolation. We train the model on synthetically generated sequence pairs that demonstrate small improvement in the attribute value. Results on one natural language task (sentiment analysis) and two protein engineering tasks (ACE2 stability and AAV fitness) show that ICE considerably outperforms state-of-the-art approaches despite its simplicity. Our code and models are available at: https://github.com/vishakhpk/iter-extrapolation.

Semi-structured tables, widely used in real-world applications (e.g., financial reports, medical records, transactional orders), often involve flexible and complex layouts (e.g., hierarchical headers and merged cells). These tables generally rely on human analysts to interpret table layouts and answer relevant natural language questions, which is costly and inefficient. To automate the procedure, existing methods face significant challenges. First, methods like NL2SQL require converting semi-structured tables into structured ones, which often causes substantial information loss. Second, methods like NL2Code and multi-modal LLM QA struggle to understand the complex layouts of semi-structured tables and cannot accurately answer corresponding questions. To this end, we propose ST-Raptor, a tree-based framework for semi-structured table question answering using large language models. First, we introduce the Hierarchical Orthogonal Tree (HO-Tree), a structural model that captures complex semi-structured table layouts, along with an effective algorithm for constructing the tree. Second, we define a set of basic tree operations to guide LLMs in executing common QA tasks. Given a user question, ST-Raptor decomposes it into simpler sub-questions, generates corresponding tree operation pipelines, and conducts operation-table alignment for accurate pipeline execution. Third, we incorporate a two-stage verification mechanism: forward validation checks the correctness of execution steps, while backward validation evaluates answer reliability by reconstructing queries from predicted answers. To benchmark the performance, we present SSTQA, a dataset of 764 questions over 102 real-world semi-structured tables. Experiments show that ST-Raptor outperforms nine baselines by up to 20% in answer accuracy. The code is available at https://github.com/weAIDB/ST-Raptor.

Generative models for molecules have shown considerable promise for use in computational chemistry, but remain difficult to use for non-experts. For this reason, we introduce open-source infrastructure for easily building generative molecular models into the widely used DeepChem [Ramsundar et al., 2019] library with the aim of creating a robust and reusable molecular generation pipeline. In particular, we add high quality PyTorch [Paszke et al., 2019] implementations of the Molecular Generative Adversarial Networks (MolGAN) [Cao and Kipf, 2022] and Normalizing Flows [Papamakarios et al., 2021]. Our implementations show strong performance comparable with past work [Kuznetsov and Polykovskiy, 2021, Cao and Kipf, 2022].

Compression is at the heart of intelligence. A theoretically optimal way to compress any sequence of data is to find the shortest program that outputs that sequence and then halts. However, such 'Kolmogorov compression' is uncomputable, and code generating LLMs struggle to approximate this theoretical ideal, as it requires reasoning, planning and search capabilities beyond those of current models. In this work, we introduce the KoLMogorov-Test (KT), a compression-as-intelligence test for code generating LLMs. In KT a model is presented with a sequence of data at inference time, and asked to generate the shortest program that produces the sequence. We identify several benefits of KT for both evaluation and training: an essentially infinite number of problem instances of varying difficulty is readily available, strong baselines already exist, the evaluation metric (compression) cannot be gamed, and pretraining data contamination is highly unlikely. To evaluate current models, we use audio, text, and DNA data, as well as sequences produced by random synthetic programs. Current flagship models perform poorly - both GPT4-o and Llama-3.1-405B struggle on our natural and synthetic sequences. On our synthetic distribution, we are able to train code generation models with lower compression rates than previous approaches. Moreover, we show that gains on synthetic data generalize poorly to real data, suggesting that new innovations are necessary for additional gains on KT.